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A thickness dependent band gap is commonly found in layered two-dimensional (2D) materials. Here, using a C3N bilayer as a prototypical model, we systematically investigated the evolution of a band gap from a single layer to a bilayer using first principles calculations and tight binding modeling. We show that in addition to the widely known effect of interlayer hopping, de-charge transfer also plays an important role in tuning the band gap. The de-charge transfer is defined with reference to the charge states of atoms in the single layer without stacking, which shifts the energy level and modifies the band gap. Together with band edge splitting induced by the interlayer hopping, the energy level shifting caused by the de-charge transfer determines the size of the band gap in bilayer C3N. Our finding, applicable to other 2D semiconductors, provides an alternative approach for realizing band gap engineering in 2D materials.

We theoretically demonstrate that screw dislocation (SD), a 1D topological defect widely present in semiconductors, exhibits ubiquitously a new form of spin-orbit coupling (SOC) effect. Differing from the widely known conventional 2D Rashba-Dresselhaus (RD) SOC effect that typically exists at surfaces or interfaces, the deep-level nature of SD-SOC states in semiconductors readily makes it an ideal SOC. Remarkably, the spin texture of 1D SD-SOC, pertaining to the inherent symmetry of SD, exhibits a significantly higher degree of spin coherency than the 2D RD-SOC. Moreover, the 1D SD-SOC can be tuned by ionicity in compound semiconductors to ideally suppress spin relaxation, as demonstrated by comparative first-principles calculations of SDs in Si/Ge, GaAs, and SiC. Our findings therefore open a new door to manipulating spin transport in semiconductors by taking advantage of an otherwise detrimental topological defect.

Using first-principles calculations, we predict an intrinsic quantum anomalous Hall (QAH) state in a monolayer anilato-based metal–organic framework M2(C6O4X2)3 (M = Mn and Tc, X = F, Cl, Br and I). The spin–orbit coupling of M d orbitals opens a nontrivial band gap up to 18 meV at the Dirac point. The electron counting rule is used to explain the intrinsic nature of the QAH state. The calculated nonzero Chern number, gapless edge states and quantized Hall conductance all confirm the nontrivial topological properties in the anilato-based lattice. Our findings provide an organic materials platform for the realization of the QAH effect without the need for magnetic and charge doping, which are highly desirable for the development of low-energy-consumption spintronic devices.

The hunt for the benchmark topological superconductor (TSc) has been an extremely active research subject in condensed matter research, with quite a few candidates identified or proposed. However, low transition temperatures (Tc) and/or strong sensitivity to disorder and dopant levels in known TSc candidates have greatly hampered progress in this field. Here, we use Angle-resolved Photoemission Spectroscopy (ARPES) to show the presence of Dirac Nodal Lines (DNLs) and the corresponding topological surface states (TSS's) on the [010] faces of the Tc=39K s-wave BCS superconductor MgB2. Not only is this nearly triple the current record of superconducting Tc among all candidate TSc's, but the nature of these DNL states should make them highly tolerant against disorder and inadvertent doping variations. This makes MgB2 a promising high temperature platform for the study of topological superconductivity.

Dirac, triple-point, and Weyl fermions represent three topological semimetal phases, characterized with a descending degree of band degeneracy, which have been realized separately in specific crystalline materials with different lattice symmetries. Here we demonstrate an alloy engineering approach to realize all three types of fermions in one single material system of MgTa_{2-x}Nb_{x}N_{3}. Based on symmetry analysis and first-principles calculations, we map out a phase diagram of topological order in the parameter space of alloy concentration and crystalline symmetry, where the intrinsic MgTa_{2}N_{3} with the highest symmetry hosts the Dirac semimetal phase, which transforms into the triple-point and then the Weyl semimetal phases with increasing Nb concentration that lowers the crystalline symmetries. Therefore, alloy engineering affords a unique approach for the experimental investigation of topological transitions of semimetallic phases manifesting different fermionic behaviors.

Lieb lattice has been extensively studied to realize ferromagnetism due to its exotic flat band. However, its material realization has remained elusive; so far only artificial Lieb lattices have been made experimentally. Here, based on first-principles and tight-binding calculations, we discover that a recently synthesized two-dimensional sp2 carbon-conjugated covalent-organic framework (sp2c-COF) represents a material realization of a Lieb-like lattice. The observed ferromagnetism upon doping arises from a Dirac (valence) band in a non-ideal Lieb lattice with strong electronic inhomogeneity (EI) rather than the topological flat band in an ideal Lieb lattice. The EI, as characterized with a large on-site energy difference and a strong dimerization interaction between the corner and edge-center ligands, quenches the kinetic energy of the usual dispersive Dirac band, subjecting to an instability against spin polarization. We predict an even higher spin density for monolayer sp2c-COF to accommodate a higher doping concentration with reduced interlayer interaction., While ferromagnetism has been observed in an sp2 covalent-organic framework, its origin remains unclear. Here, by first-principle and tight-binding calculations, the authors identify the Lieb-lattice-like feature of the two-dimensional covalent-organic material and the Stoner mechanism responsible for its magnetic behavior.

Two-dimensional (2D) electrides are layered ionic crystals in which anionic electrons are confined in the interlayer space. Here, we report a discovery of nontrivial [Formula: see text] topology in the electronic structures of 2D electride Y

Dirac, triple-point, and Weyl fermions represent three topological semimetal phases, characterized with a descending degree of band degeneracy, which have been realized separately in specific crystalline materials with different lattice symmetries. Here we demonstrate an alloy engineering approach to realize all three types of fermions in one single material system of MgTa_{2-x}Nb_{x}N_{3}. Based on symmetry analysis and first-principles calculations, we map out a phase diagram of topological order in the parameter space of alloy concentration and crystalline symmetry, where the intrinsic MgTa_{2}N_{3} with the highest symmetry hosts the Dirac semimetal phase, which transforms into the triple-point and then the Weyl semimetal phases with increasing Nb concentration that lowers the crystalline symmetries. Therefore, alloy engineering affords a unique approach for the experimental investigation of topological transitions of semimetallic phases manifesting different fermionic behaviors.

Based on first-principles calculations and symmetry analysis, we discovery that the ${\mathrm{Ag}}_{2}\mathrm{S}$ with $Cmce$ symmetry is a topological nodal-line semimetal in the absence of spin-orbit coupling. A single nodal loop as protected by the glide symmetry exists around the center of the Brillouin zone, dispersing slightly in the momentum space to form both electron and hole pockets around the loop. Moreover, a nearly flat drumheadlike surface state appears on the (001) surface of this material. The nodal-line semimetal phase and its drumheadlike surface states are expected to be experimentally detectable in $Cmce$-phase ${\mathrm{Ag}}_{2}\mathrm{S}$ because spin-orbit coupling will only open a negligible gap comparing to the energy dispersion of the nodal loop. Our finding provides a different member to the growing family of nodal-line semimetals with a single nodal loop structure.

While a monolayer ${\mathrm{PtSe}}_{2}$ film is a semiconductor with interesting spin structure, bulk ${\mathrm{PtSe}}_{2}$ crystal has been predicted to be a topological Dirac semimetal that can host a new type of Lorentz-violating Dirac fermions. Despite the intriguing predictions, experimental progress on the electronic structure of bulk ${\mathrm{PtSe}}_{2}$ has been hindered due to the lack of large, high-quality single-crystal samples. Here we report the growth and characterization of high-quality ${\mathrm{PtSe}}_{2}$ single crystals and reveal the electronic structure to provide direct evidence for the existence of three-dimensional type-II Dirac fermions. A comparison of the crystal, vibrational, and electronic structure to a related compound, ${\mathrm{PtTe}}_{2}$, is also discussed. Our work provides an important platform for exploring the novel quantum phenomena associated with type-II Dirac fermions in the $1T\ensuremath{-}{\mathrm{PtSe}}_{2}$ class of transition-metal dichalcogenides.

The extremely stringent requirement on material quality has hindered the investigation and potential applications of exotic chiral magnetic effect in Dirac semimetals. Here, we propose that gray tin is a perfect candidate for observing the chiral anomaly effect and Shubnikov-de-Haas (SdH) oscillation at relatively low magnetic field. Based on effective $k\ifmmode\cdot\else\textperiodcentered\fi{}p$ analysis and first-principles calculations, we discover that gray tin becomes a Dirac semimetal under tensile uniaxial strain, in contrast to a topological insulator under compressive uniaxial strain as known before. In this newly found Dirac semimetal state, two Dirac points which are tunable by tensile [001] strains lie in the ${k}_{z}$ axis and Fermi arcs appear in the (010) surface. Due to the low carrier concentration and high mobility of gray tin, a large chiral anomaly induced negative magnetoresistance and a strong SdH oscillation are anticipated in this half of the strain spectrum. Comparing to other Dirac semimetals, the proposed Dirac semimetal state in the nontoxic elemental gray tin can be more easily manipulated and accurately controlled. We envision that gray tin provides a perfect platform for strain engineering of chiral magnetic effects by sweeping through the strain spectrum from positive to negative and vice versa.

Topological superconductors are an intriguing and elusive quantum phase, characterized by topologically protected gapless surface/edge states residing in a bulk superconducting gap, which hosts Majorana fermions. Unfortunately, all currently known topological superconductors have a very low transition temperature, limiting experimental measurements of Majorana fermions. Here we discover the existence of a topological Dirac-nodal-line state in a well-known conventional high-temperature superconductor, MgB2. First-principles calculations show that the Dirac-nodal-line structure exhibits a unique one-dimensional dispersive Dirac-nodal line, protected by both spatial-inversion and time-reversal symmetry, which connects the electron and hole Dirac states. Most importantly, we show that the topological superconducting phase can be realized with a conventional s-wave superconducting gap, evidenced by the topological edge mode of the MgB2 thin films showing chiral edge states. Our discovery may enable the experimental measurement of Majorana fermions at high temperature., Comment: 19 pages, 5 figures

A dynamic model of the drive train of a megawatt wind turbine is proposed in which the blades, the hub, the main shaft, and the speedup gearbox are assumed as flexibilities. The external excitation due to the measured load spectrum and the internal excitations due to the time-varying mesh stiffness, the transmission errors, and the meshing impacts within the gearbox are considered to predict the dynamic response of the system. Results show that the most vibration energy occurs at the speed-up gearbox, followed by the generator, and then the main shaft. An experimental remote real-time system is developed to monitor vibration performance of the drive train, with which the accelerations of components are detected. The experimental results are in accordance with the theoretical results.

Pristine graphene is strongly diamagnetic. However, graphene with single carbon atom defects could exhibit paramagnetism. Theoretically, the $\ensuremath{\pi}$ magnetism induced by the monovacancy in graphene is characteristic of two spin-split density-of-states (DOS) peaks close to the Dirac point. Since its prediction, many experiments have attempted to study this $\ensuremath{\pi}$ magnetism in graphene, whereas only a notable resonance peak has been observed around the atomic defects, leaving the $\ensuremath{\pi}$ magnetism experimentally elusive. Here, we report direct experimental evidence of $\ensuremath{\pi}$ magnetism by using a scanning tunneling microscope. We demonstrate that the localized state of the atomic defects is split into two DOS peaks with energy separations of several tens of meV. Strong magnetic fields further increase the energy separations of the two spin-polarized peaks and lead to a Zeeman-like splitting. Unexpectedly, the effective $g$ factor around the atomic defect is measured to be about 40, which is about 20 times larger than the $g$ factor for electron spins.

Based on first-principles calculations and an effective Hamiltonian analysis, we systematically investigate the electronic and topological properties of alkaline-earth compounds $AX_2$ ($A$=Ca, Sr, Ba; $X$=Si, Ge, Sn). Taking BaSn$_2$ as an example, we find that when spin-orbit coupling is ignored, these materials are three-dimensional topological nodal-line semimetals characterized by a snake-like nodal loop in three-dimensional momentum space. Drumhead-like surface states emerge either inside or outside the loop circle on the (001) surface depending on surface termination, while complicated double-drumhead-like surface states appear on the (010) surface. When spin-orbit coupling is included, the nodal line is gapped and the system becomes a topological insulator with Z$_2$ topological invariants (1;001). Since spin-orbit coupling effects are weak in light elements, the nodal-line semimetal phase is expected to be achievable in some alkaline-earth germanides and silicides., 13 pages, 5 figures

Weyl semimetal is a new quantum state of matter [1-12] hosting the condensed matter physics counterpart of relativisticWeyl fermion [13] originally introduced in high energy physics. The Weyl semimetal realized in the TaAs class features multiple Fermi arcs arising from topological surface states [10, 11, 14-16] and exhibits novel quantum phenomena, e.g., chiral anomaly induced negative mag-netoresistance [17-19] and possibly emergent supersymmetry [20]. Recently it was proposed theoretically that a new type (type-II) of Weyl fermion [21], which does not have counterpart in high energy physics due to the breaking of Lorentz invariance, can emerge as topologically-protected touching between electron and hole pockets. Here, we report direct spectroscopic evidence of topological Fermi arcs in the predicted type-II Weyl semimetal MoTe2 [22-24]. The topological surface states are confirmed by directly observing the surface states using bulk-and surface-sensitive angle-resolved photoemission spectroscopy (ARPES), and the quasi-particle interference (QPI) pattern between the two putative Fermi arcs in scanning tunneling microscopy (STM). Our work establishes MoTe2 as the first experimental realization of type-II Weyl semimetal, and opens up new opportunities for probing novel phenomena such as exotic magneto-transport [21] in type-II Weyl semimetals., Comment: submitted on 01/29/2016. Nature Physics, in press. Spectroscopic evidence of the Fermi arcs from two complementary surface sensitive probes - ARPES and STS. A comparison of the calculated band structure for T_d and 1T' phase to identify the topological Fermi arcs in the T_d phase is also included in the supplementary information

Recently, a new "type-II" Weyl fermion, which exhibits exotic phenomena such as angle-dependent chiral anomaly, was discovered in a new phase of matter where electron and hole pockets contact at isolated Weyl points. [Nature \textbf{527}, 495 (2015)] This raises an interesting question whether its counterpart, i.e., type-II \textit{Dirac} fermion, exists in real materials. Here, we predict the existence of symmetry-protected type-II Dirac fermions in a class of transition metal dichalcogenide materials. Our first-principles calculations on PtSe$_2$ reveal its bulk type-II Dirac fermions which are characterized by strongly tilted Dirac cones, novel surface states, and exotic doping-driven Lifshitz transition. Our results show that the existence of type-II Dirac fermions in PtSe$_2$-type materials is closely related to its structural $P\bar{3}m1$ symmetry, which provides useful guidance for the experimental realization of type-II Dirac fermions and intriguing physical properties distinct from those of the standard Dirac fermions known before., Comment: 12 pages, 3 figures

The rise of topological insulators in recent years has broken new ground both in the conceptual cognition of condensed matter physics and the promising revolution of the electronic devices. It also stimulates the explorations of more topological states of matter. Topological crystalline insulator is a new topological phase, which combines the electronic topology and crystal symmetry together. In this article, we review the recent progress in the studies of SnTe-class topological crystalline insulator materials. Starting from the topological identifications in the aspects of the bulk topology, surface states calculations and experimental observations, we present the electronic properties of topological crystalline insulators under various perturbations, including native defect, chemical doping, strain, and thickness-dependent confinement effects, and then discuss their unique quantum transport properties, such as valley-selective filtering and helicity-resolved functionalities for Dirac fermions. The rich properties and high tunability make SnTe-class materials promising candidates for novel quantum devices., Comment: 15 pages, 15 figures, invited review

LiFePO4/C cathode materials were synthesized by a combination of co-precipitation and microwave heating using polyethylene glycol (PEG) as a carbon resource and the influence of microwave heating time on the structure and electrochemical performance of the materials was also discussed. The samples were characterized by X-ray diffraction (XRD), TEM, particle-size analysis and constant current charge-discharge experiment. The results show that the LiFePO4/C heated for 9 min has a pure olive-type phase and excellent electrochemical performance. The initial discharge capacities of this sample are 154.3, 139.7, 123.9 mAh/g at the rates 0.1C, 0.2C, 1C at room temperature, respectively, and after 20 cycles remain 152.3, 134.3, 118.5 mAh/g, respectively.

The prospect of a Dirac half metal, a material which is characterized by a bandstructure with a gap in one spin channel but a Dirac cone in the other, is of both fundamental interest and a natural candidate for use in spin-polarized current applications. However, while the possibility of such a material has been reported based on model calculations[H. Ishizuka and Y. Motome, Phys. Rev. Lett. 109, 237207 (2012)], it remains unclear what material system might realize such an exotic state. Using first-principles calculations, we show that the experimentally accessible Mn intercalated epitaxial graphene on SiC(0001) transits to a Dirac half metal when the coverage is > 1/3 monolayer. This transition results from an orbital-selective breaking of quasi-2D inversion symmetry, leading to symmetry breaking in a single spin channel which is robust against randomness in the distribution of Mn intercalates. Furthermore, the inclusion of spin-orbit interaction naturally drives the system into the quantum anomalous Hall (QAH) state. Our results thus not only demonstrate the practicality of realizing the Dirac half metal beyond a toy model but also open up a new avenue to the realization of the QAH effect., 6 pages, 4 figures

A Chern insulator (quantum anomalous Hall insulator) phase is demonstrated to exist in a typical semi-Dirac system, the TiO2/VO2 heterostructure. By combining first-principles calculations with Wannier-based tight-binding model, we calculate the Berry curvature distribution, finding a Chern number of -2 for the valence bands, and demonstrate the existence of gapless chiral edge states, ensuring quantization of the Hall conductivity to 2e^2/h. A new semi-Dirac model, where each semi-Dirac cone is formed by merging three conventional Dirac points, is proposed to reveal how the nontrivial topology with finite Chern number is compatible with a semi-Dirac electronic spectrum., 12 pages, 3 figures

We theoretically investigate the electronic properties of the interface between quantum spin Hall (QSH) and quantum anomalous Hall (QAH) insulators. A robust chiral gapless state, which substantially differs from edge states of QSH or QAH insulators, is predicted at the QSH/QAH interface using an effective Hamiltonian model. We systematically reveal distinctive properties of interface states between QSH and single-valley QAH, multivalley high-Chern-number QAH and valley-polarized QAH insulators based on tight-binding models using the interface Green's function method. As an example, first-principles calculations are conducted for the interface states between fully and semihydrogenated bismuth (111) thin films, verifying the existence of interface states in realistic material systems. Due to the physically protected junction structure, the interface state is expected to be more stable and insensitive than topological boundary states against edge defects and chemical decoration. Hence our results of the interface states provide a promising route towards enhancing the performance and stability of low-dissipation electronics in real environment.

We theoretically investigate the effect of extended line defects (ELDs) on thermal transport properties of carbon nanotubes (CNTs) using nonequilibrium Green's function method. Our study shows that the thermal conductance of CNTs with ELDs can be 25% lower than that of pristine CNTs. By extending the application of the recently developed unfolding method for electronic structures to phonon spectra, we find that the unfolded phonon bands of defected CNTs are split with obvious gap opening, leading to lower phonon transmissions. Further phonon local density of states analysis reveals that the change of bonding configuration near the ELD in defected CNTs can tail the degree of phonon localization. Our results indicate that introducing ELDs might be an efficient way to control thermal conduction of CNTs. The extended unfolding method for phonon systems, found to be efficient in this work, is expected to be applicable to other systems with densely folded phonon bands.

Combining density functional theory and the nonequilibrium Green's function method, we investigate the thermoelectric properties of thin GaAs nanowires (NWs). After identifying the most stable structures for GaAs NWs, either in wurtzite (wz) or zinc blende (zb) stacking, we present a systematic analysis on the thermoelectric properties of these NWs and their dependence on stacking type (wz or zb), size of NWs, and temperature. Although bulk GaAs is a well-known poor thermoelectric material, the thermoelectric figure of merit, ZT, is significantly enhanced in thin GaAs NWs. Typically, the room temperature ZT of a 1.1 nm-diameter GaAs NW reaches as high as 1.34, exhibiting more than 100-fold improvement over the bulk counterpart, which is attributed to both the reduced thermal conduction and enhanced power factor in thin NWs. Adopting their unique electronic characteristics, further enhancement is possible through surface engineering, for example, the introduction of surface roughness or dopants.

Bismuth iodide Bi4I4, composed of quasi-one-dimensional molecular chains, was theoretically predicted and now has been experimentally verified to be a novel strong topological insulator.

Realizing topological insulators in commonly used III-V semiconductors is of great importance for their potential application in spintronics and quantum computing. Here we propose a general strategy to realize topological insulators in conventional III-V semiconductors by bismuth substitution and external strain. Based on first-principles calculations, we identify that AlBi (GaBi and InBi) become topological insulators (semimetals) under proper external strain by directly calculating ${\mathbb{Z}}_{2}$ invariants and surface states. Furthermore, we demonstrate that a topological phase transition can be induced by Bi substitution in common III-V semiconductors like GaAs. These proposed topological insulators can be easily integrated into various semiconductor electronic devices and modulated by well-developed modern semiconductor technologies.

Using tight-binding models and first-principles calculations, we demonstrate the possibility to achieve a quantum anomalous Hall (QAH) phase on a two-dimensional square lattice, which can be realized in monolayers of double perovskites. We show that effective intersite spin-orbit coupling between ${e}_{g}$ orbitals can be induced perturbatively, giving rise to a QAH state. Moreover, the effective spin-orbit coupling can be enhanced by octahedral rotations. Based on first-principles calculations, we propose that this type of QAH state could be realized in ${\mathrm{La}}_{2}{\mathrm{MnIrO}}_{6}$ monolayers, with the size of the gap as large as 26 meV in the ideal case. We observe that the electronic structure is sensitive to structural distortions, and that an enhanced Hubbard $U$ tends to stabilize the nontrivial gap.

Under the terms of the Creative Commons Attribution License 3.0 (CC-BY).-- et al., From density functional theory within the generalized gradient approximation we predict a structure of stanene with dumbbell units (DBs), and show that it is a two-dimensional topological insulator with an inverted band gap which can be tuned by compressive strain. Furthermore, we propose that the boron nitride sheet and reconstructed (2x2) InSb(111) surfaces are ideal substrates for the experimental realization of DB stanene, maintaining its nontrivial topology. Combined with standard semiconductor technologies, such as magnetic doping and electrical gating, the quantum anomalous Hall effect, Chern half metallicity, and topological superconductivity can be realized in DB stanene on those substrates. These properties make the two-dimensional supported stanene a good platform for the study of quantum spin Hall insulators as well as other exotic quantum states of matter., We acknowledge support from the Ministry of Science and Technology of China (Grants No. 2011CB606405 and No. 2011CB921901) and the National Natural Science Foundation of China (Grant No. 11334006). A.R., S.C., and L.X. acknowledge financial support from the European Research Council Grant DYNamo (ERC-2010-AdG No. 267374) Spanish Grants (FIS2010-21282-C02-01), Grupos Consolidados UPV/EHU del Gobierno Vasco (IT578-13), and EC project CRONOS (280879-2 CRONOS CP-FP7.

The structure and magnetic properties of Fe-N and Fe-Ti-N films have been studied as a function of annealing temperature Ta with a transmission electron microscope and a vibrating sample magnetometer. The as-prepared Fe-N films consist of the γ′-Fe4N and α′′-Fe16N2 phases, and the Fe-Ti-N films are composed of the γ′-Fe4N, α′′-Fe16N2, and TiN phases. The structural changes with annealing temperature in the Fe-N films are distinct. The α′′-Fe16N2 decomposes into α+γ′ phases in the Fe-N film annealed at about 300 °C, and it disappears in the film annealed at 350 °C. Annealing of the Fe-Ti-N films shows no structural changes between room temperature (RT) and 500 °C. The saturation magnetization 4πMS and coercivity Hc of the Fe-N films change drastically with the annealing temperature Ta, whereas those of the Fe-Ti-N films do not change with Ta up to 500 °C. These results indicate that the additon of Ti may improve the thermal stability of Fe-N films.

Soft magnetic properties and thermal stability of Fe–Ti–N alloys films have been investigated. Thin films with composition in the range of 8–10 at. % Ti, 10.5–14 at. % N, and balance Fe were prepared by reactive sputtering method. The films exhibit good soft magnetic properties in the as-deposited condition without any post heat treatment, e.g., low coercivity Hc∼1.5 Oe, high permeability μ∼3200 at 1 MHz and very high saturation magnetization 4πMs∼24 kG. The thermal stability of these films was also found to be good, e.g., Hc was less than 2 Oe, and 4πMs was higher than 23 kG for the films annealed up to 500 °C. The high electrical resistivity ρ∼100 μ Ω cm of the films can minimize the eddy current loss in the high frequency applications. The combination of high 4πMs and relatively high anisotropy field Ha∼10 Oe in the film is conductive to the suppression of the undesirable ferromagnetic resonance interfere up to the GHz frequency range.

FeCoN films with 10 at.% Co content were prepared by the sputtering method. The effect of annealing on the structure and magnetic properties of FeCoN films was investigated. The as-deposited FeCoN films consist of martensite. Annealing at martensite transforms into the phase. The formed at decomposes into and at annealing temperature , and it disappears in the FeCoN film annealed at . The FeCoN films annealed at show very high saturation magnetization , which confirms the high saturation magnetization of the .

A theoretical study is conducted to search for Dirac cones in two-dimensional carbon allotropes with square symmetry. By enumerating the carbon atoms in a unit cell up to 12, an allotrope with octatomic rings is recognized to possess Dirac cones under a simple tight-binding approach. The obtained Dirac cones are accompanied by flat bands at the Fermi level, and the resulting massless Dirac-Weyl fermions are chiral particles with a pseudospin of S = 1, rather than the conventional S = 1/2 of graphene. The spin-1 Dirac cones are also predicted to exist in hexagonal graphene antidot lattices.

Designing materials for desired thermal conduction can be achieved via extended defects. We theoretically demonstrate the concept by investigating thermal transport in graphene nanoribbons (GNRs) with the extended line defects observed by recent experiments. Our nonequilibrium Green's function study excluding phonon-phonon interactions finds that thermal conductance can be tuned over wide ranges (more than 50$%$ at room temperature), by controlling the orientation and the bond configuration of the embedded extended defect. Further transmission analysis reveals that the thermal-conduction tuning is attributed to two fundamentally different mechanisms, via modifying the phonon dispersion and/or tailoring the strength of defect scattering. The finding, applicable to other materials, provides useful guidance for designing materials with desired thermal conduction.

A Comment on the Letter by Y. Liu et al., Phys. Rev. Lett. 108, 225505 (2012). The authors of the Letter offer a Reply.

Inspired by the discovery of graphene, various two-dimensional (2D) materials have been experimentally realized, which exhibit novel physical properties and support promising applications. Exotic topological states in 2D materials (including quantum spin Hall and quantum anomalous Hall insulators), which are characterized by nontrivial metallic edge states within the insulating bulk gap, have attracted considerable attentions in the past decade due to their great importance for fundamental research and practical applications. They also create a surge of research activities and attract extensive efforts to search for new topological materials in realistic 2D/quasi-2D systems. This review presents a comprehensive survey of recent progress in designing of topological states in quasi-2D materials, including various quantum well heterostructures and 2D atomic lattice structures. In particular, the possibilities of constructing topological nontrivial states from commonly used materials are discussed and the ways of enlarging energy gaps of topological states and realizing different topological states in a single material are presented. WIREs Comput Mol Sci 2017, 7:e1296. doi: 10.1002/wcms.1296 For further resources related to this article, please visit the WIREs website.

We report thermoelectric transport studies on Bi2Se3 topological insulator thin films with varied thickness grown by molecular beam epitaxy. We find that the Seebeck coefficient and thermoelectric power factor decrease systematically with the reduction of film thickness. These experimental observations can be explained quantitatively by theoretical calculations based on realistic electronic band structure of the Bi2Se3 thin films. Lastly, this work illustrates the crucial role played by the topological surface states on the thermoelectric transport of topological insulators, and sheds new light on further improvement of their thermoelectric performance.

The magnetotransport and magnetic property of the La0.67Ca0.33MnO3 (LCMO) nanoring network (NRN) have been investigated. This NRN-LCMO shows a giant magnetoconductance at low temperatures with strong memory effect of magnetic field. Its high field magnetoconductance shows linear field dependence with an anomalously abrupt increase of slope at about 4 T. The magnetic field dependence of the resistance peak in the resistance vs temperature curve strongly depends on the grain size. The most interesting results are the exchange bias effect of magnetization and the resistance relaxation at low temperatures, which suggest the existence of two types of spin glass in the shell of LCMO grains. The magnetotransport behavior of NRN-LCMO was explained by considering the role of the spin-glass shell in the tunneling process with a core-shell model. We emphasized that the shell layers are magnetized by both the external magnetic field and the internal magnetic field induced by the ferromagnetic cores. This work also indicates that the electronic transport of NRN-LCMO can provide some important information on the magnetic state of the nanograin shell.

We present a general method to unfold energy bands of supercell calculations to primitive Brillouin zone using group theoretical techniques, where an isomorphic factor group is introduced to connect the primitive translation group with the supercell translation group via a direct product. Originating from the translation group symmetry, our method gives an uniform description of unfolding approaches based on various basis sets, and therefore, should be easy to implement in both tight-binding model and existing ab initio code packages using different basis sets. This makes the method applicable to a variety of problems involving the use of supercells, such as defects, disorder, and interfacial reconstructions. As a realistic example, we calculate electronic properties of an monolayer FeSe on SrTiO$_3$ in checkerboard and collinear antiferromagnetic spin configurations, illustrating the potential of our method., Comment: New Journal of Physics (in press)

We investigate the physical origin of the existence or absence of Dirac cones in graphynes by combining first-principles calculations with the downfolding method. We clarify that acetylenic linkages (−C≡C−) can be reduced into an effective hopping term between vertex atoms, and thus various graphynes may be described by a unified tight-binding model on a honeycomb lattice, which is topologically equivalent to that of graphene. Critically, whether Dirac cones exist or not in graphynes is determined by the combination of hopping terms. Based on the unified model proposed, two additional graphynes are revealed to possess Dirac cones, one of which has a rectangular symmetry and contains only four vertex atoms in a unit cell.

Research highlights 1) Diagrammatic analysis is used to reveal certain invisible pattern between pedestrian’s be-haviors and architectural interfaces. 2) Tracking study based on Public Space – Public Life theory is adopted as the main research method. 3) Effective design guidelines of architectural interface are concluded as reference for future projects of industrial heritage regeneration.

The generally accepted view that spin polarization in non-magnetic solids is induced by the asymmetry of the global crystal space group has limited the search for spintronics materials mainly to non-centrosymmetric materials. In recent times it has been suggested that spin polarization originates fundamentally from local atomic site asymmetries and therefore centrosymmetric materials may exhibit previously overlooked spin polarizations. Here, by using spin- and angle-resolved photoemission spectroscopy, we report the observation of helical spin texture in monolayer, centrosymmetric and semiconducting PtSe2 film without the characteristic spin splitting in conventional Rashba effect (R-1). First-principles calculations and effective analytical model analysis suggest local dipole induced Rashba effect (R-2) with spin-layer locking: opposite spins are degenerate in energy, while spatially separated in the top and bottom Se layers. These results not only enrich our understanding of the spin polarization physics but also may find applications in electrically tunable spintronics., Spin polarization in non-magnetic solids has mainly been limited to non-centrosymmetric materials. Here, the authors identify a helical spin texture in the centrosymmetric semiconductor platinum diselenide, and suggest it arises from a local dipole induced Rashba effect rather than the usual spin-splitting.