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Chiral magnetic insulators manifest novel phases of matter where the sense of rotation of the magnetization is associated with exotic transport phenomena. Effective control of such phases and their dynamical evolution points to the search and study of chiral fields like the Dzyaloshinskii–Moriya interaction. Here we combine experiments, numerics, and theory to study a zig-zag dipolar lattice as a model of an interface between magnetic in-plane layers with a perpendicular magnetization. The zig-zag lattice comprises two parallel sublattices of dipoles with perpendicular easy plane of rotation. The dipolar energy of the system is exactly separable into a sum of symmetric and antisymmetric long-range exchange interactions between dipoles, where the antisymmetric coupling generates a nonlocal Dzyaloshinskii–Moriya field which stabilizes winding textures with the form of chiral solitons. The Dzyaloshinskii–Moriya interaction acts as a vector potential or gauge field of the magnetic current and gives rise to emergent magnetic and electric fields that allow the manifestation of the magnetoelectric effect in the system., Scientific Reports, 13 (1), ISSN:2045-2322

Two-dimensional electron systems subjected to high transverse magnetic fields can exhibit Fractional Quantum Hall Effects (FQHE). In the GaAs/AlGaAs 2D electron system, a double degeneracy of Landau levels due to electron-spin, is removed by a small Zeeman spin splitting, gμBB, comparable to the correlation energy. Then, a change of the Zeeman splitting relative to the correlation energy can lead to a re-ordering between spin polarized, partially polarized, and unpolarized many body ground states at a constant filling factor. We show here that tuning the spin energy can produce fractionally quantized Hall effect transitions that include both a change in ν for the Rxx minimum, e.g., from ν = 11/7 to ν = 8/5, and a corresponding change in the Rxy, e.g., from Rxy/RK = (11/7)−1 to Rxy/RK = (8/5)−1, with increasing tilt angle. Further, we exhibit a striking size dependence in the tilt angle interval for the vanishing of the ν = 4/3 and ν =7/5 resistance minima, including “avoided crossing” type lineshape characteristics, and observable shifts of Rxy at the Rxx minima- the latter occurring for ν = 4/3, 7/5 and the 10/7. The results demonstrate both size dependence and the possibility, not just of competition between different spin polarized states at the same ν and Rxy, but also the tilt- or Zeeman-energy-dependent- crossover between distinct FQHE associated with different Hall resistances., Scientific Reports, 12, ISSN:2045-2322

Scientific reports 12(1), 17133 (2022). doi:10.1038/s41598-022-20938-6, The compositional dependence and influence of relaxation state on the deformation behavior of aPt–Pd-based bulk metallic glasses model system was investigated, where platinum is systematicallyreplaced by topologically equivalent palladium atoms. The hardness and modulus increased withrising Pd content as well as by annealing below the glass transition temperature. Decreasing strainratesensitivity and increasing serration length are observed in nano indentation with increase in Pdcontent as well as thermal relaxation. Micro-pillar compression for alloys with different Pt/Pd ratiosvalidated the greater tendency for shear localization and brittle behavior of the Pd-rich alloys. Basedon total scattering experiments with synchrotron X-ray radiation, a correlation between the increasein stiffer 3-atom cluster connections and reduction in strain-rate sensitivity, as a measure of ductility, with Pd content and thermal history is suggested., Published by Macmillan Publishers Limited, part of Springer Nature, [London]

In this work, the possibility to reduce transition curvature in heat-assisted magnetic recording, using a conventional write head design, by shaping the recording field to counteract the circular profile of the heat pulse is investigated. Topology optimization of the head tip is performed in order to create the desired cross-track field profile for increasing distances from the write head tip. For the topology optimization, the adjoint method is utilized to calculate the necessary gradients and a binary optimization scheme is proposed. The optimizations are performed considering linearized material parameters reducing the computational complexity and the results are compared to optimizations incorporating the full non-linear material behavior. The optimized field profiles are evaluated for their influence on the read-back process. To do so, switching probability phase diagrams are calculated and the curvature parameter, the signal to noise ratio and the channel bit density are extracted. The presented results show that while transition curvature can be reduced by shaping the cross-track profile of the write field, this alone does not consequently lead to an improvement of the read back process. Therefore, completely new head designs, considering additional parameters have to be investigated.

We investigate the transport of excitons and trions in monolayer semiconductor WS$_2$ subjected to controlled non-uniform mechanical strain. We actively control and tune the strain profiles with an AFM-based setup in which the monolayer is indented by an AFM tip. Optical spectroscopy is used to reveal the dynamics of the excited carriers. The non-uniform strain configuration locally changes the valence and conduction bands of WS$_2$, giving rise to effective forces attracting excitons and trions towards the point of maximum strain underneath the AFM tip. We observe large changes in the photoluminescence spectra of WS$_2$ under strain, which we interpret using a drift-diffusion model. We show that the transport of neutral excitons, a process that was previously thought to be efficient in non-uniformly strained 2D semiconductors and termed as "funneling", is negligible at room temperature in contrast to previous observations. Conversely, we discover that redistribution of free carriers under non-uniform strain profiles leads to highly efficient conversion of excitons to trions. Conversion efficiency reaches $\simeq 100\%$ even without electrical gating. Our results explain inconsistencies in previous experiments and pave the way towards new types of optoelectronic devices., 6 pages, 4 figures

We investigate the emergence of electronic excitations from the inhomogeneous electronic structure at warm dense matter parameters based on first-principles calculations. The emerging modes are controlled by the imposed perturbation amplitude. They include satellite signals around the standard plasmon feature, transformation of plasmons to optical modes, and double-plasmon modes. These modes exhibit a pronounced dependence on the temperature. This makes them potentially invaluable for the diagnostics of plasma parameters in the warm dense matter regime. We demonstrate that these modes can be probed with present experimental techniques.

The quest for Majorana zero modes in the laboratory is an active field of research in condensed matter physics. In this regard, there have been many theoretical proposals; however, their experimental detection remains elusive. In this article, we present a realistic setting by considering a quantum ring with Rashba spin-orbit coupling and threaded by a magnetic flux, in contact with a topological superconducting nanowire. We focus on spin-polarized persistent currents to assess the existence of Majorana zero modes. We find that the Rashba spin-orbit coupling allows for tuning the position of the zero energy crossings in the flux parameter space and has sizable effects on spin-polarized persistent currents. We believe that our results will contribute towards probing the existence of Majorana zero modes.

Fe (acceptor) and Nb (donor) doped epitaxial Pb(Zr0.2Ti0.8)O3(PZT) films were grown on single crystal SrTiO3substrates and their electric properties were compared to those of un-doped PZT layers deposited in similar conditions. All the films were grown from targets produced from high purity precursor oxides and the doping was in the limit of 1% atomic in both cases. The remnant polarization, the coercive field and the potential barriers at electrode interfaces are different, with lowest values for Fe doping and highest values for Nb doping, with un-doped PZT in between. The dielectric constant is larger in the doped films, while the effective density of charge carriers is of the same order of magnitude. An interesting result was obtained from piezoelectric force microscopy (PFM) investigations. It was found that the as-grown Nb-doped PZT has polarization orientated upward, while the Fe-doped PZT has polarization oriented mostly downward. This difference is explained by the change in the conduction type, thus in the sign of the carriers involved in the compensation of the depolarization field during the growth. In the Nb-doped film the majority carriers are electrons, which tend to accumulate to the growing surface, leaving positively charged ions at the interface with the bottom SrRuO3electrode, thus favouring an upward orientation of polarization. For Fe-doped film the dominant carriers are holes, thus the sign of charges is opposite at the growing surface and the bottom electrode interface, favouring downward orientation of polarization. These findings open the way to obtain p-n ferroelectric homojunctions and suggest that PFM can be used to identify the type of conduction in PZT upon the dominant direction of polarization in the as-grown films.

A method to optimize the topology of hard as well as soft magnetic structures is implemented using the density approach for topology optimization. The stray field computation is performed by a hybrid finite element–boundary element method. Utilizing the adjoint approach the gradients necessary to perform the optimization can be calculated very efficiently. We derive the gradients using a “first optimize then discretize” scheme. Within this scheme, the stray field operator is self-adjoint allowing to solve the adjoint equation by the same means as the stray field calculation. The capabilities of the method are showcased by optimizing the topology of hard as well as soft magnetic thin film structures and the results are verified by comparison with an analytical solution.

Recently, magnetic tunnel junctions (MTJs) with shape perpendicular magnetic anisotropy (S-PMA) have been studied extensively because they ensure high thermal stability at junctions smaller than 20 nm. Furthermore, spin-transfer torque (STT) and spin-orbit torque (SOT) hybrid switching, which guarantees fast magnetization switching and deterministic switching, has recently been achieved in experiments. In this study, the critical switching current density of the MTJ with S-PMA through the interplay of STT and SOT was investigated using theoretical and numerical methods. As the current density inducing SOT ($$J_{\text {SOT}}$$ J SOT ) increases, the critical switching current density inducing STT ($$J_{\text {STT,c}}$$ J STT,c ) decreases. Furthermore, for a given $$J_{\text {SOT}}$$ J SOT , $$J_{\text {STT,c}}$$ J STT,c increases with increasing thickness, whereas $$J_{\text {STT,c}}$$ J STT,c decreases as the diameter increases. Moreover, $$J_{\text {STT,c}}$$ J STT,c in the plane of thickness and spin-orbit field-like torque ($$\beta$$ β ) was investigated for a fixed $$J_{\text {SOT}}$$ J SOT and diameter. Although $$J_{\text {STT,c}}$$ J STT,c decreases with increasing $$\beta$$ β , $$J_{\text {STT,c}}$$ J STT,c slowly increases with increasing thickness and increasing $$\beta$$ β . The power consumption was investigated as a function of thickness and diameter at the critical switching current density. Experimental confirmation of these results using existing experimental techniques is anticipated.

We explored spin-wave multiplets excited in a different type of magnonic crystal composed of ferromagnetic antidot-lattice fractals, by means of micromagnetic simulations with a periodic boundary condition. The modeling of antidot-lattice fractals was designed with a series of self-similar antidot-lattices in an integer Hausdorff dimension. As the iteration level increased, multiple splits of the edge and center modes of quantized spin-waves in the antidot-lattices were excited due to the fractals’ inhomogeneous and asymmetric internal magnetic fields. It was found that a recursive development (Fn = Fn−1 + Gn−1) of geometrical fractals gives rise to the same recursive evolution of spin-wave multiplets.

By way of introducing heterogeneous interfaces, the stabilization of crystallographic phases is critical to a viable strategy for developing materials with novel characteristics, such as occurrence of new structure phase, anomalous enhancement in magnetic moment, enhancement of efficiency as nanoportals. Because of the different lattice structures at the interface, heterogeneous interfaces serve as a platform for controlling pseudomorphic growth, nanostructure evolution and formation of strained clusters. However, our knowledge related to the strain accumulation phenomenon in ultrathin Fe layers on face-centered cubic (fcc) substrates remains limited. For Fe deposited on Ir(111), here we found the existence of strain accumulation at the interface and demonstrate a strain driven phase transition in which fcc-Fe is transformed to a bcc phase. By substituting the bulk modulus and the shear modulus and the experimental results of lattice parameters in cubic geometry, we obtain the strain energy density for different Fe thicknesses. A limited distortion mechanism is proposed for correlating the increasing interfacial strain energy, the surface energy, and a critical thickness. The calculation shows that the strained layers undergo a phase transition to the bulk structure above the critical thickness. The results are well consistent with experimental measurements. The strain driven phase transition and mechanism presented herein provide a fundamental understanding of strain accumulation at the bcc/fcc interface.

In this research paper, an inverse double V loaded complementary square split ring resonator based double negative (DNG) metamaterial has been developed and examined numerically and experimentally. The electromagnetic (EM) properties of the proposed inverse double V-structure were calculated using computer simulation technology (CST-2019) and the finite integration technique (FIT). The designed metamaterial provides three resonance frequencies are 2.86, 5, and 8.30 GHz, covering S-, C-, and X-bands. The total size of the recommended unit cell is 8 $$\times$$ × 8 $$\times$$ × 1.524 mm3, and a high effective medium ratio (EMR) value of 13.11 was found from it. The − 10 dB bandwidths of this structure are 2.80 to 2.91, 4.76 to 5.17, and 8.05 to 8.42 GHz. The proposed structure's novelty is its small size, simple resonator structure, which provides double negative characteristics, high EMR, maximum coverage band, and required resonance frequencies. Wi-Fi network speeds are generally faster when frequencies in the 5 GHz band are used. Since the proposed structure provides a 5 GHz frequency band, hence the suggested metamaterial can be used in Wi-Fi for high bandwidth and high-speed applications. The marine radars operate in X-band, and weather radar works in S-band. Since the designed cell provides two more resonance frequencies, i.e., 2.86 GHz (S-band) and 8.30 GHz (X-band), the proposed metamaterial could be used in weather radar and marine radar. The design process and various parametric studies have been analyzed in this article. The equivalent circuit is authenticated using the advanced design system (ADS) software compared with CST simulated result. The surface current, E-field, and H-field distributions have also been analyzed. Different types of array structure, i.e., 1 $$\times$$ × 2, 2 $$\times$$ × 2, 3 $$\times$$ × 3, 4 $$\times$$ × 4, and 20 $$\times$$ × 25 is examined and validated by the measured result. The simulated and measured outcome is an excellent agreement for the inverse double V loaded CSSRR unit cell and array. We showed the overall performance of the suggested structure is better than the other structures mentioned in the paper. Since the recommended metamaterial unit cell size is small, provides desired resonance frequency, gives a large frequency band and high EMR value; hence the suggested metamaterial can be highly applicable for Radar and Wi-Fi.

Sodium chloride (NaCl) is an important, commonly used pressure medium and pressure calibrant in diamond-anvil cell (DAC) experiments. Its thermal conductivity at high pressure–temperature (P–T) conditions is a critical parameter to model heat conduction and temperature distribution within an NaCl-loaded DAC. Here we couple ultrafast optical pump-probe methods with the DAC to study thermal conductivity and compressional velocity of NaCl in B1 and B2 phase to 66 GPa at room temperature. Using an externally-heated DAC, we further show that thermal conductivity of NaCl-B1 phase follows a typical T−1 dependence. The high P–T thermal conductivity of NaCl enables us to confirm the validity of Leibfried-Schlömann equation, a commonly used model for the P–T dependence of thermal conductivity, over a large compression range (~ 35% volume compression in NaCl-B1 phase, followed by ~ 20% compression in the polymorphic B2 phase). The compressional velocities of NaCl-B1 and B2 phase both scale approximately linearly with density, indicating the applicability of Birch’s law to NaCl within the density range we study. Our findings offer critical insights into the dominant physical mechanism of phonon transport in NaCl, as well as important data that significantly enhance the accuracy of modeling the spatiotemporal evolution of temperature within an NaCl-loaded DAC.

In this paper, using the quantum multistream model, we develop a method to study the electronic band structure of plasmonic excitations in streaming electron gas with arbitrary degree of degeneracy. The multifluid quantum hydrodynamic model is used to obtain N-coupled pseudoforce differential equation system from which the energy band structure of plasmonic excitations is calculated. It is shown that inevitable appearance of energy bands separated by gaps can be due to discrete velocity filaments and their electrostatic mode coupling in the electron gas. Current model also provides an alternative description of collisionless damping and phase mixing, i.e., collective scattering phenomenon within the energy band gaps due to mode coupling between wave-like and particle-like oscillations. The quantum multistream model is further generalized to include virtual streams which is used to calculate the electronic band structure of one-dimensional plasmonic crystals. It is remarked that, unlike the empty lattice approximation in free electron model, energy band gaps exist in plasmon excitations due to the collective electrostatic interactions between electrons. It is also shown that the plasmonic band gap size at first Brillouin zone boundary maximizes at the reciprocal lattice vector, G, close to metallic densities. Furthermore, the electron-lattice binding and electron-phonon coupling strength effects on the electronic band structure are discussed. It is remarked that inevitable formation of energy band structure is a general characteristics of various electromagnetically and gravitationally coupled quantum multistream systems.

Room-temperature deformation mechanism of InSb micro-pillars has been investigated via a multi-scale experimental approach, where micro-pillars of 2 µm and 5 µm in diameter were first fabricated by focused ion beam (FIB) milling and in situ deformed in the FIB-SEM by micro-compression using a nano-indenter equipped with a flat tip. Strain rate jumps have been performed to determine the strain rate sensitivity coefficient and the related activation volume. The activation volume is found to be of the order of 3–5 b3, considering that plasticity is mediated by Shockley partial dislocations. Transmission electron microscopy (TEM) thin foils were extracted from deformed micro-pillars via the FIB lift-out technique: TEM analysis reveals the presence of nano-twins as major mechanism of plastic deformation, involving Shockley partial dislocations. The presence of twins was never reported in previous studies on the plasticity of bulk InSb: this deformation mechanism is discussed in the context of the plasticity of small-scale samples.

In this study, a novel elastic phononic crystal fiber has been presented for the first time. This proposed structure can expand the sonic communications field, significantly. In order to realize the elastic fiber performance, solid–solid phononic crystal has been utilized. The phononic crystal structure operates as cladding in surroundings and central region acts as core of fiber by elimination of rods. Incident acoustic waves with transverse polarization have confined and propagated in the core region of the phononic crystal fiber. Two types of phononic crystal fiber with different core radii have been investigated. Incident elastic waves can confine in the core region with confinement factor higher than 500. Also, longitudinal losses have been achieved low and equal to 0.35 dB/km.

The comprehensive study of the electronic density distribution of CuCr0.99Ln0.01S2 (Ln = La, Ce) solid solutions was carried out using both X-ray photoelectron and emission spectroscopy. It was found that cationic substitution of chromium with lanthanum or cerium atoms does not significantly affect the atomic charges of the matrix elements (Cu, Cr, S) in the lanthanide-doped solid solutions. The copper atoms in the composition of CuCrS2-matrix and the lanthanide-doped solid solutions were found to be in the monovalent state. The chromium and lanthanide atoms were found to be in the trivalent state. This fact indicates the isovalent cationic substitution character. The sulfur atoms were found to be in the divalent state. The near-surface layers contain the additional oxidation forms of sulfur (S0, S4+, S6+) and copper (Cu2+) atoms. The detailed analysis of the valence band structure using DFT calculations has shown that partial DOS distribution character of the matrix elements is preserved after the cationic substitution. The experimental valence band spectra structure of CuCrS2-matrix and CuCr0.99Ln0.01S2 is determined by the occupied copper d-states contribution. The contribution of the lanthanide states in the valence band structure is lower in comparison with those for the matrix elements. The major contribution of the lanthanide states was found to be mainly localized near the conduction band bottom.

Recent investigation on weak ferromagnets Fe2-xMnxCrAl (0 ≤ x TC), respectively [(2019) Sci. Rep.9 15888]. In this work, the influence of these inhomogeneous phases on the critical behaviour (around TC) of the above-mentioned series of alloys has been investigated in detail. For the parent alloy Fe2CrAl, the critical exponent γ is estimated as ~ 1.34, which lies near to the ordered 3D Heisenberg class, whereas the obtained value of the critical exponent β ~ 0.273 does not belong to any universality class. With increment in Mn concentration, both exponents γ and β increase, where γ and β approach the disordered and ordered 3D Heisenberg class, respectively. The observed deviation of γ and unconventional value of δ can be ascribed to the increment of GP with Mn-concentration. The trend noted for β can be attributed to the increment in CGP regime with an increase in Mn-content. The estimated critical exponents are consistent and reliable as corroborated using the scaling law and equations of state. Our studies indicate that the critical phenomenon of Fe2-xMnxCrAl (0 ≤ x

New energy storage technologies that can serve as a reliable alternative to lithium-ion batteries are in the spotlight. Particular attention has been recently devoted to magnesium-ion systems due to the considerable abundance of this element and also due to its promising electro-chemical performance. Our results show that monolayer black phosphorene doped by B, Sc, Co, and Cu atoms possesses good structural stability with the minimal cohesive energy of $$-5.563$$ - 5.563 eV/atom, the adsorption energy per Mg atom ranging from $$-1.229$$ - 1.229 to $$-1.357$$ - 1.357 eV, and the charge transfer from double-side adsorbed single Mg-ions to the B-substituted phosphorene increased by $$\sim$$ ∼ 0.21 $$e^-$$ e - in comparison with pristine phosphorene. The present work demonstrates a potential path for future improvements of phosphorus-based anode materials for Mg-ion rechargeable batteries which were evaluated using first-principles density-functional theory calculations.

A cellular automaton constructed by Bak, Tang, and Wiesenfeld (BTW) in 1987 to explain the 1/f noise was recognized by the community for the theoretical foundations of self-organized criticality (SOC). Their conceptual work gave rise to various scientific areas in statistical physics, mathematics, and applied fields. The BTW core principles are based on steady slow loading and an instant huge stress-release. Advanced models, extensively developed far beyond the foundations for 34 years to successfully explain SOC in real-life processes, still failed to generate truncated 1/x probability distributions. This is done here through returning to the original BTW model and establishing its larger potential than the state-of-the-art expects. We establish that clustering of the events in space and time together with the core principles revealed by BTW lead to approximately 1/x power-law in the size-frequency distribution of model events.

In the preceding papers the present author gave another proof of the existence and uniqueness of the solution to the BCS-Bogoliubov gap equation for superconductivity from the viewpoint of operator theory, and showed that the solution is partially differentiable with respect to the temperature twice. Thanks to these results, we can indeed partially differentiate the solution and the thermodynamic potential with respect to the temperature twice so as to obtain the entropy and the specific heat at constant volume of a superconductor. In this paper we show the behavior near absolute zero temperature of the thus-obtained entropy, the specific heat, the solution and the critical magnetic field from the viewpoint of operator theory since we did not study it in the preceding papers. Here, the potential in the BCS-Bogoliubov gap equation is an arbitrary, positive continuous function and need not be a constant., 9 pages

In this work, the melting line of calcium has been characterized both experimentally, using synchrotron X-ray diffraction in laser-heated diamond-anvil cells, and theoretically, using first-principles calculations. In the investigated pressure and temperature range (pressure between 10 and 40 GPa and temperature between 300 and 3000 K) it was possible to observe the face-centred phase of calcium and to confirm (and characterize for the first time at these conditions) the presence of the body-centred cubic and the simple cubic phase of calcium. The melting points obtained with the two techniques are in excellent agreement. Furthermore, the present results agree with the only existing melting line of calcium obtained in laser-heated diamond anvil cells, using the speckle method as melting detection technique. They also confirm a flat slope of the melting line in the pressure range between 10 and 30 GPa. The flat melting curve is associated with the presence of the solid high-temperature body-centered cubic phase of calcium and to a small volume change between this phase and the liquid at melting. Reasons for the stabilization of the body-centered face at high-temperature conditions will be discussed.

Uniform quasi-one-dimensional integer spin compounds are of interest as a potential realization of the Haldane conjecture of a gapped spin liquid. This phase, however, has to compete with magnetic anisotropy and long-range ordered phases, the implementation of which depends on the ratio of interchain J′ and intrachain J exchange interactions and both uniaxial D and rhombic E single-ion anisotropies. Strontium nickel selenite chloride, Sr2Ni(SeO3)2Cl2, is a spin-1 chain system which passes through a correlations regime at Tmax ~ 12 K to long-range order at TN = 6 K. under external magnetic field it experiences the sequence of spin-flop at Bc1 = 9.0 T and spin-flip transitions Bc2 = 23.7 T prior to full saturation at Bsat = 31.0 T. Density functional theory provides values of the main exchange interactions and uniaxial anisotropy which corroborate the experimental findings. The values of J′/J = 0.083 and D/J = 0.357 place this compound into a hitherto unoccupied sector of the Sakai-Takahashi phase diagram. © 2021, The Author(s). Support by the P220 program of Government of Russia through the project 075-15-2021-604 is acknowledged. ANV acknowledges support by the RFBR Grant 19-02-00015. Work at Heidelberg was supported by BMBF via the project SpinFun (13XP5088) and by Deutsche Forschungsgemeinschaft (DFG) under Germany’s Excellence Strategy EXC2181/1-390900948 (the Heidelberg STRUCTURES Excellence Cluster) and through project KL 1824/13-1. We acknowledge the support of the HLD-HZDR, member of the European Magnetic Field Laboratory (EMFL). Theoretical calculations using density functional theory were supported by the Russian Science Foundation via project 20-62-46047. Experimental research was supported by the Russian Science Foundation via project 19-42-02010.

In this paper, we present the first experimental evidence of the piezoelectric nature of struvite (MgNH4PO4·6H2O). Using a single diffusion gel growth technique, we have grown struvite crystals in the form of plane parallel plates. For struvite crystals of this shape, we measured the piezoelectric coefficients d33 and d32. We have found that at room temperature the value of piezoelectric coefficient d33 is 3.5 pm/V, while that of d32 is 4.7 pm/V. These values are comparable with the values for other minerals. Struvite shows stable piezoelectric properties up to the temperature slightly above 350 K, for the heating rate of 0.4 K/min. For this heating rate, and above this temperature, the thermal decomposition of struvite begins, which, consequently, leads to its transformation into dittmarite with the same non-centrosymmetric symmetry as in case of struvite. The struvite-dittmarite transformation temperature is dependent on the heating rate. The higher the heating rate, the higher the temperature of this transformation. We have also shown that dittmarite, like struvite exhibits piezoelectric properties.

The high frequency dynamic behaviors of magnetic nanorings with variable anisotropy along their radius have been studied using micromagnetic simulations. The dynamic susceptibility spectrum and spatial localization of the ferromagnetic resonance modes are investigated by varying anisotropy gradients in nanorings of 200 nm of external radius, with different internal radii. Both the resonant frequencies and the number of peaks depend on the lower energy magnetization configuration which in turn is a function of anisotropy gradients. Besides, it is shown that the effects of the anisotropy gradient are relevant even for the narrowest ring of 10 nm wide. The idea of controlling frequencies by modifying the anisotropy gradients of the system suggests the possibility of using these nanostructures in potential magnetic controllable frequency devices.

To harness the full potential of the ultrafast electron diffraction (UED) and microscopy (UEM), we must know accurately the electron beam properties, such as emittance, energy spread, spatial-pointing jitter, and shot-to-shot energy fluctuation. Owing to the inherent fluctuations in UED/UEM instruments, obtaining such detailed knowledge requires real-time characterization of the beam properties for each electron bunch. While diagnostics of these properties exist, they are often invasive, and many of them cannot operate at a high repetition rate. Here, we present a technique to overcome such limitations. Employing a machine learning (ML) strategy, we can accurately predict electron beam properties for every shot using only parameters that are easily recorded at high repetition rate by the detector while the experiments are ongoing, by training a model on a small set of fully diagnosed bunches. Applying ML as real-time noninvasive diagnostics could enable some new capabilities, e.g., online optimization of the long-term stability and fine single-shot quality of the electron beam, filtering the events and making online corrections of the data for time-resolved UED, otherwise impossible. This opens the possibility of fully realizing the potential of high repetition rate UED and UEM for life science and condensed matter physics applications.

Experimental detection of the Pt 5d densities of states in the valence band is conducted on a series of Pt-Ni alloys by high energy resolution valence-to-core X-ray emission spectroscopy (VTC-XES) at the Pt L3-edge. VTC-XES measurements reveal that the Pt d-band centroid shifts away from the Fermi level upon dilution, accompanied by concentration-dependent Pt d-band width. The competition between the strain effect and ligand effect is observed experimentally for the first time. It is found that the d-band widths in Pt3Ni and PtNi are broader than that of Pt metal due to compressive strain which overcompensates the effect of dilution, while it is narrower in PtNi3 where the ligand effect dominates. VTC-XES is demonstrated to be a powerful tool to study the Pt d-band contribution to the valence band of Pt-based bimetallic. The implication for the enhanced activity of Pt-Ni catalysts in oxygen reduction reaction is discussed.

Tin dioxide (SnO2), due to its non-toxicity, high stability and electron transport capability represents one of the most utilized metal oxides for many optoelectronic devices such as photocatalytic devices, photovoltaics (PVs) and light-emitting diodes (LEDs). Nevertheless, its wide bandgap reduces its charge carrier mobility and its photocatalytic activity. Doping with various elements is an efficient and low-cost way to decrease SnO2 band gap and maximize the potential for photocatalytic applications. Here, we apply density functional theory (DFT) calculations to examine the effect of p-type doping of SnO2 with boron (B) and indium (In) on its electronic and optical properties. DFT calculations predict the creation of available energy states near the conduction band, when the dopant (B or In) is in interstitial position. In the case of substitutional doping, a significant decrease of the band gap is calculated. We also investigate the effect of doping on the surface sites of SnO2. We find that B incorporation in the (110) does not alter the gap while In causes a considerable decrease. The present work highlights the significance of B and In doping in SnO2 both for solar cells and photocatalytic applications.

Machine learning is playing an increasing role in the physical sciences and significant progress has been made towards embedding domain knowledge into models. Less explored is its use to discover interpretable physical laws from data. We propose parsimonious neural networks (PNNs) that combine neural networks with evolutionary optimization to find models that balance accuracy with parsimony. The power and versatility of the approach is demonstrated by developing models for classical mechanics and to predict the melting temperature of materials from fundamental properties. In the first example, the resulting PNNs are easily interpretable as Newton's second law, expressed as a non-trivial time integrator that exhibits time-reversibility and conserves energy, where the parsimony is critical to extract underlying symmetries from the data. In the second case, the PNNs not only find the celebrated Lindemann melting law, but also new relationships that outperform it in the pareto sense of parsimony vs. accuracy., Comment: 18 pages, 3 figures

Selection rules act to restrict the intrinsic anharmonic interactions between phonons in all crystals. Yet their influence on phonon propagation is hidden in most materials and so, hard to interrogate experimentally. Using ab initio calculations, we show that the otherwise invisible impact of selection rules on three-phonon scattering can be exposed through anomalous signatures in the pressure (P) and temperature (T) dependence of the thermal conductivities, κ, of certain compounds. Boron phosphide reveals such underlying behavior through an exceptionally sharp initial rise in κ with increasing P, which may be the steepest of any material, and also a peak and decrease in κ at high P. These features are in stark contrast to the measured behavior for many solids, and they occur at experimentally accessible conditions. These findings give a deep understanding of phonon lifetimes and heat conduction in solids, and motivate experimental efforts to observe the predicted behavior., In most compounds, a roughly linear rise in thermal conductivity (k) with pressure (P) is observed. Here, the authors predict boron phosphide exhibits what may be the steepest rise in k with P of any compound followed by a peak and drop in k due to the action of phonon-scattering selection rules.

Within first-principles density functional theory (DFT) frameworks, it is challenging to predict the electronic structures of nanoparticles (NPs) accurately but fast. Herein, a machine-learning architecture is proposed to rapidly but reasonably predict electronic density of states (DOS) patterns of metallic NPs via a combination of principal component analysis (PCA) and the crystal graph convolutional neural network (CGCNN). With the PCA, a mathematically high-dimensional DOS image can be converted to a low-dimensional vector. The CGCNN plays a key role in reflecting the effects of local atomic structures on the DOS patterns of NPs with only a few of material features that are easily extracted from a periodic table. The PCA-CGCNN model is applicable for all pure and bimetallic NPs, in which a handful DOS training sets that are easily obtained with the typical DFT method are considered. The PCA-CGCNN model predicts the R2 value to be 0.85 or higher for Au pure NPs and 0.77 or higher for Au@Pt core@shell bimetallic NPs, respectively, in which the values are for the test sets. Although the PCA-CGCNN method showed a small loss of accuracy when compared with DFT calculations, the prediction time takes just ~ 160 s irrespective of the NP size in contrast to DFT method, for example, 13,000 times faster than the DFT method for Pt147. Our approach not only can be immediately applied to predict electronic structures of actual nanometer scaled NPs to be experimentally synthesized, but also be used to explore correlations between atomic structures and other spectrum image data of the materials (e.g., X-ray diffraction, X-ray photoelectron spectroscopy, and Raman spectroscopy).

The behavior of γ–β/β0 phase transition in TiAl alloy doped with β stabilizers (V, Cr, Mn) are studied by using the first principles method. It is found that alloying addition as well as anharmonic lattice vibration and disordered atomic occupation contributes to enhance the stability of cubic structure and accordingly introduce the disordered β phase into the high-temperature microstructure. The formation of low-temperature β0 phase originates from not only the stabilization of cubic structure but also the destabilization of tetragonal structure. In particular, the latter is the main reason for the premature precipitation of the hard-brittle β0 phase in the room-temperature microstructure at low nominal doping concentrations. We also find a special doping region in which the γ and the β phases are stable, while the β0 phase is unstable. The existence of this region provides an opportunity for the regulation of the contents of β and β0 phases.

Interface induced diffusion had been identified in a thin film system damaged by electron bombardment. This new phenomenon was observed in Al2O3 (some nm thick)/Si substrate system, which was subjected to low energy (5 keV) electron bombardment producing defects in the Al2O3 layer. The defects produced partially relaxed. The rate of relaxation is, however, was different in the vicinity of the interface and in the "bulk" parts of the Al2O3 layer. This difference creates an oxygen concentration gradient and consequently oxygen diffusion, resulting in an altered layer which grows from the Al2O3/Si substrate interface. The relative rate of the diffusion and relaxation is strongly temperature dependent, resulting in various altered layer compositions, SiO2 (at room temperature), Al2O3 + AlOx + Si (at 500 °C), Al2O3 + Si (at 700 °C), as the temperature during irradiation varies. Utilizing this finding it is possible to produce area selective interface patterning.

Charge transfer characteristics of single-molecule junctions at the nanoscale, and consequently, their thermoelectric properties can be dramatically tuned by chemical or conformational modification of side groups or anchoring groups. In this study, we used density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) formalism in the linear response regime to examine the thermoelectric properties of a side-group-mediated anthracene molecule coupled to gold (Au) electrodes via anchoring groups. In order to provide a comparative inspection three different side groups, i.e. amine, nitro and methyl, in two different positions were considered for the functionalization of the molecule terminated with thiol or isocyanide anchoring groups. We showed that when the anchored molecule is perturbed with side group, the peaks of the transmission spectrum were shifted relative to the Fermi energy in comparison to the unperturbed molecule (i.e. without side group) leading to modified thermoelectric properties of the system. Particularly, in the thiol-terminated molecule the amine side group showed the greatest figure of merit in both positions which was suppressed by the change of side group position. However, in the isocyanide-terminated molecule the methyl side group attained the greatest thermoelectric efficiency where its magnitude was relatively robust to the change of side group position. In this way, different combinations of side groups and anchoring groups can improve or suppress thermopower and the figure of merit of the molecular junction depending on the interplay between charge donating/accepting nature of the functionals or their position.

There is tremendous interest in measuring the strong electron–phonon interactions seen in topological Weyl semimetals. The semimetal NbIrTe4 has been proposed to be a Type-II Weyl semimetal with 8 pairs of opposite Chirality Weyl nodes which are very close to the Fermi energy. We show using polarized angular-resolved micro-Raman scattering at two excitation energies that we can extract the phonon mode dependence of the Raman tensor elements from the shape of the scattering efficiency versus angle. This van der Waals semimetal with broken inversion symmetry and 24 atoms per unit cell has 69 possible phonon modes of which we measure 19 modes with frequencies and symmetries consistent with Density Functional Theory calculations. We show that these tensor elements vary substantially in a small energy range which reflects a strong variation of the electron–phonon coupling for these modes.

In the past decade neutron dark-field contrast imaging has developed from a qualitative tool depicting microstructural inhomogeneities in bulk samples on a macroscopic scale of tens to hundreds of micrometers to a quantitative spatial resolved small-angle scattering instrument. While the direct macroscopic image resolution around tens of micrometers remains untouched microscopic structures have become assessable quantitatively from the nanometer to the micrometer range. Although it was found that magnetic structures provide remarkable contrast we could only recently introduce polarized neutron grating interferometric imaging. Here we present a polarized and polarization analyzed dark-field contrast method for spatially resolved small-angle scattering studies of magnetic microstructures. It is demonstrated how a polarization analyzer added to a polarized neutron grating interferometer does not disturb the interferometric measurements but allows to separate and measure spin-flip and non-spin-flip small-angle scattering and thus also the potential for a distinction of nuclear and different magnetic contributions in the analyzed small-angle scattering.

Disorder induced phase slip (PS) events appearing in the current voltage characteristics (IVCs) are reported for two-dimensional TiN thin films produced by a robust substrate mediated nitridation technique. Here, high temperature annealing of Ti/Si3N4 based metal/substrate assembly is the key to produce majority phase TiN accompanied by TiSi2 & elemental Si as minority phases. The method itself introduces different level of disorder intrinsically by tuning the amount of the non-superconducting minority phases that are controlled by annealing temperature (Ta) and the film thickness. The superconducting critical temperature (Tc) strongly depends on Ta and the maximum Tc obtained from the demonstrated technique is about 4.8 K for the thickness range ~ 12 nm and above. Besides, the dynamics of IVCs get modulated by the appearance of intermediated resistive steps for decreased Ta and the steps get more prominent for reduced thickness. Further, the deviation in the temperature dependent critical current (Ic) from the Ginzburg–Landau theoretical limit varies strongly with the thickness. Finally, the Tc, intermediate resistive steps in the IVCs and the depairing current are observed to alter in a similar fashion with Ta and the thickness indicating the robustness of the synthesis process to fabricate disordered nitride-based superconductor.

Alumina is a structural ceramic that finds many uses in a broad range of applications. It is widely employed in the aerospace and biomedical sectors due to its stability at high temperatures and in harsh chemical environments. Here, we show that magnetism can be induced at alumina surfaces by doping with 3d transition metals. We analyze the electronic structure, spin magnetic moments, and spin density of $$\alpha $$ α -Al$$_{2}$$ 2 O$$_{3}$$ 3 as a function of both dopant species (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu) and depth using first principles calculations. Our results show that all dopants, with the exception of Sc, produce magnetic moments that are concentrated to the surface of alumina with varying degrees of delocalization. It is seen that all of the dopants are at least meta-stable on the surface and must overcome an energy barrier of 0.19–1.14 eV in order to diffuse from the surface into the bulk. As a result of judiciously doping with select 3d transition metals the surface of alumina can be made magnetic. This could lead to novel applications in data storage, catalysis, and biomedical engineering through an added surface functionality.

We report the exact dimer phase, in which the ground states are described by product of singlet dimer, in the extended XYZ model by generalizing the isotropic Majumdar-Ghosh model to the fully anisotropic region. We demonstrate that this phase can be realized even in models when antiferromagnetic interaction along one of the three directions. This model also supports three different ferromagnetic (FM) phases, denoted as $x$-FM, $y$-FM and $z$-FM, polarized along the three directions. The boundaries between the exact dimer phase and FM phases are infinite-fold degenerate. The breaking of this infinite-fold degeneracy by either translational symmetry breaking or $\mathbb{Z}_2$ symmetry breaking leads to exact dimer phase and FM phases, respectively. Moreover, the boundaries between the three FM phases are critical with central charge $c=1$ for free fermions. We characterize the properties of these boundaries using entanglement entropy, excitation gap, and long-range spin-spin correlation functions. These results are relevant to a large number of one dimensional magnets, in which anisotropy is necessary to isolate a single chain out from the bulk material. We discuss the possible experimental signatures in realistic materials with magnetic field along different directions and show that the anisotropy may resolve the disagreement between theory and experiments based on isotropic spin-spin interactions., 12 pages, 6 figures

We investigate the performance of machine learning algorithms trained exclusively with configurations obtained from importance sampling Monte Carlo simulations of the two-dimensional Ising model with conserved magnetization. For supervised machine learning, we use convolutional neural networks and find that the corresponding output not only allows to locate the phase transition point with high precision, it also displays a finite-size scaling characterized by an Ising critical exponent. For unsupervised learning, restricted Boltzmann machines (RBM) are trained to generate new configurations that are then used to compute various quantities. We find that RBM generates configurations with magnetizations and energies forbidden in the original physical system. The RBM generated configurations result in energy density probability distributions with incorrect weights as well as in wrong spatial correlations. We show that shortcomings are also encountered when training RBM with configurations obtained from the non-conserved Ising model.

Directly mapping local phonon dispersion in individual nanostructures can advance our understanding of their thermal, optical, and mechanical properties. However, this requires high detection sensitivity and combined spatial, energy and momentum resolutions, thus has been elusive. Here, we demonstrate a four-dimensional electron energy loss spectroscopy technique, and present position-dependent phonon dispersion measurements in individual boron nitride nanotubes. By scanning the electron beam in real space while monitoring both the energy loss and the momentum transfer, we are able to reveal position- and momentum-dependent lattice vibrations at nanometer scale. Our measurements show that the phonon dispersion of multi-walled nanotubes is locally close to hexagonal-boron nitride crystals. Interestingly, acoustic phonons are sensitive to defect scattering, while optical modes are insensitive to small voids. This work not only provides insights into vibrational properties of boron nitride nanotubes, but also demonstrates potential of the developed technique in nanoscale phonon dispersion measurements., Mapping local phonon dispersion in individual nanostructures reveals their thermal, optical, and mechanical properties but requires high detection sensitivity. Here, the authors present position-dependent phonon dispersion measurements in individual boron nitride nanotubes.

In this work, we present the bond order redefinition needed to reduce the inherent noise in order to enhance the accuracy of molecular dynamics simulations. We propose defining the bond order as a fraction of energy distribution. It happens due to the character of the material in nature, which tries to maintain its environment. To show the necessity, we developed a factory empirical interatomic potential (FEIP) for carbon that implements the redefinition with a short-range interaction approach. FEIP has been shown to enhance the accuracy of the calculation of lattice constants, cohesive energy, elastic properties, and phonons compared to experimental data, and can even be compared to other potentials with the long-range interaction approach. The enhancements due to FEIP can reduce the inherent noise, then provide a better prediction of the energy based on the behaviour of the atomic environment. FEIP can also transform simple two-body interactions into many-body interactions, which is useful for enhancing accuracy. Due to implementing the bond order redefinition, FEIP offers faster calculations than other complex interatomic potentials.

Closed-shell atoms scattered from a metal surface exchange energy and momentum with surface phonons mostly via the interposed surface valence electrons, i.e., via the creation of virtual electron-hole pairs. The latter can then decay into surface phonons via electron-phonon interaction, as well as into acoustic surface plasmons (ASPs). While the first channel is the basis of the current inelastic atom scattering (IAS) surface-phonon spectroscopy, no attempt to observe ASPs with IAS has been made so far. In this study we provide evidence of ASP in Ni(111) with both Ne atom scattering and He atom scattering. While the former measurements confirm and extend so far unexplained data, the latter illustrate the coupling of ASP with phonons inside the surface-projected phonon continuum, leading to a substantial reduction of the ASP velocity and possibly to avoided crossing with the optical surface phonon branches. The analysis is substantiated by a self-consistent calculation of the surface response function to atom collisions and of the first-principle surface-phonon dynamics of Ni(111). It is shown that in Ni(111) ASP originate from the majority-spin Shockley surface state and are therefore collective oscillation of surface electrons with the same spin, i.e. it represents a new kind of collective quasiparticle: a Spin Acoustic Surface Plasmon (SASP)., The work of I.V.S. is supported by the Ministry of Science and Higher Education of the Russian Federation for funding in framework of State Task (No. 0721-2020-0033). V.M.S. and P.M.E. acknowledge support from the Spanish Ministry of Science and Innovation (Grant No. PID2019-105488GB-I00) and D.F. from Grant No. PID2019-109525RB-I00. E.V.C. acknowledges support from Saint Petersburg State University (project ID No. 51126254). R.M. and D.F. acknowledge financial support from the Spanish Ministry of Economy and Competitiveness, through the “María de Maeztu” Programme for Units of Excellence in R&D (CEX2018-000805-M). IMDEA Nanociencia acknowledges support from the ’Severo Ochoa’ Programme for Centres of Excellence in R&D (MINECO, Grant SEV-2016-0686). Part of the calculations was performed at the SKIF-Cyberia supercomputer at the National Research Tomsk State University (Russian Federation) and the Supercomputer Center of D.I.P.C. (Spain).

Rapid thermal annealing is an effective way to improve the optical properties of semiconductor materials and devices. In this paper, the emission characteristics of GaAs0.92Sb0.08/Al0.3Ga0.7As multiple quantum wells, which investigated by temperature-dependent photoluminescence, are adjusted through strain and interfacial diffusion via rapid thermal annealing. The light-hole (LH) exciton emission and the heavy-hole (HH) exciton emission are observed at room temperature. After annealing, the LH and HH emission peaks have blue shift. It can be ascribed to the variation of interfacial strain at low annealing temperature and the interfacial diffusion between barrier layer and well layer at high annealing temperature. This work is of great significance for emission adjustment of strained multiple quantum wells.

The magnetoconductivity in Fibonacci graphene superlattices is investigated in a perpendicular magnetic field B. It was shown that the B-dependence of the diffusive conductivity exhibits a complicated oscillatory behavior whose characteristics cannot be associated with Weiss oscillations, but rather with Shubnikov-de Haas ones. The absense of Weiss oscillations is attributed to the existence of two incommensurate periods in Fibonacci superlattices. It was also found that the quasiperiodicity of the structure leads to a renormalization of the Fermi velocity $$v_{F}$$ v F of graphene. Our calculations revealed that, for weak B, the dc Hall conductivity $$\sigma _{yx}$$ σ yx exhibits well defined and robust plateaux, where it takes the unexpected values $$\pm 4e^{2}/\hslash \left( 2N+1\right) $$ ± 4 e 2 / ℏ 2 N + 1 , indicating that the half-integer quantum Hall effect does not occur in the considered structure. It was finally shown that $$\sigma _{yx}$$ σ yx displays self-similarity for magnetic fields related by $$\tau ^{2}$$ τ 2 and $$\tau ^{4}$$ τ 4 , where $$\tau $$ τ is the golden mean.

As a foundational concept in many-body physics, electron–phonon interaction is essential to understanding and manipulating charge and energy flow in various electronic, photonic, and energy conversion devices. While much progress has been made in uncovering how phonons affect electron dynamics, it remains a challenge to directly observe the impact of electrons on phonon transport, especially at environmental temperatures. Here, we probe the effect of charge carriers on phonon heat transport at room temperature, using a modified transient thermal grating technique. By optically exciting electron-hole pairs in a crystalline silicon membrane, we single out the effect of the phonon–carrier interaction. The enhanced phonon scattering by photoexcited free carriers results in a substantial reduction in thermal conductivity on a nanosecond timescale. Our study provides direct experimental evidence of the elusive role of electron–phonon interaction in phonon heat transport, which is important for understanding heat conduction in doped semiconductors. We also highlight the possibility of using light to dynamically control thermal transport via electron–phonon coupling., To what extent the charge carriers can alter phonon heat conduction at environmental temperatures through electron–phonon interactions is an open question. Here, the authors demonstrate substantial reduction in thermal conductivity at high charge carrier densities due to significant phonon scatterings by electrons.

We have derived an expression of the Dzyaloshinskii–Moriya interaction (DMI), where all the three components of the DMI vector can be calculated independently, for a general, non-collinear magnetic configuration. The formalism is implemented in a real space—linear muffin-tin orbital—atomic sphere approximation (RS-LMTO-ASA) method. We have chosen the Cr triangular trimer on Au(111) and Mn triangular trimers on Ag(111) and Au(111) surfaces as numerical examples. The results show that the DMI (module and direction) is drastically different between collinear and non-collinear states. Based on the relation between the spin and charge currents flowing in the system and their coupling to the non-collinear magnetic configuration of the triangular trimer, we demonstrate that the DMI interaction can be significant, even in the absence of spin-orbit coupling. This is shown to emanate from the non-collinear magnetic structure, that can induce significant spin and charge currents even with spin-orbit coupling is ignored.

The microelectronics industry is pushing the fundamental limit on the physical size of individual elements to produce faster and more powerful integrated chips. These chips have nanoscale features that dissipate power resulting in nanoscale hotspots leading to device failures. To understand the reliability impact of the hotspots, the device needs to be tested under the actual operating conditions. Therefore, the development of high-resolution thermometry techniques is required to understand the heat dissipation processes during the device operation. Recently, several thermometry techniques have been proposed, such as radiation thermometry, thermocouple based contact thermometry, scanning thermal microscopy, scanning transmission electron microscopy and transition based threshold thermometers. However, most of these techniques have limitations including the need for extensive calibration, perturbation of the actual device temperature, low throughput, and the use of ultra-high vacuum. Here, we present a facile technique, which uses a thin film contact thermometer based on the phase change material $$Ge_2 Sb_2 Te_5$$ G e 2 S b 2 T e 5 , to precisely map thermal contours from the nanoscale to the microscale. $$Ge_2 Sb_2 Te_5$$ G e 2 S b 2 T e 5 undergoes a crystalline transition at $$\hbox {T}_{{g}}$$ T g with large changes in its electric conductivity, optical reflectivity and density. Using this approach, we map the surface temperature of a nanowire and an embedded micro-heater on the same chip where the scales of the temperature contours differ by three orders of magnitude. The spatial resolution can be as high as 20 nanometers thanks to the continuous nature of the thin film.