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By determining the lattice parameters as a function of temperature of the hexagonal van der Waals ferromagnet Fe$_{2.92(1)}$Ge$_{1.02(3)}$Te$_2$ we obtain the temperature dependence of the spontaneous in-plane magnetostriction in the ferromagnetic and the linear thermal expansion coefficients in the paramagnetic state. The spontaneous magnetostriction is clearly seen in the temperature dependence of the in-plane lattice parameter $a(T)$, but less well pronounced perpendicular to the planes along $c$. Below $T_{\rm C}$ the spontaneous magnetostriction follows the square of the magnetization and leads to an expansion of the hexagonal layers. Extrapolating to $T\rightarrow$ 0~K we obtain a spontaneous in-plane saturation magnetostriction of $\lambda_{{\rm sp},a}(T \rightarrow 0) \approx-220 ~\times~10^{-6}$. In the paramagnetic state the linear thermal expansion coefficients amount to 13.9(1)$\times$10$^{-6}$~K$^{-1}$ and to 23.2(2)$\times$10$^{-6}$~K$^{-1}$ for the in-plane and out-of-plane direction, respectively, indicating a linear volume thermal expansion coefficient of 50.8(4)$\times$10$^{-6}$K$^{-1}$ which we use to estimate the volume thermal expansion contribution to the heat capacity determined at constant pressure. A Sommerfeld-type linear term in the low-temperature heat capacities can be quantitatively ascribed to 2dim ferromagnetic magnon excitations., Comment: 9 pages, 11 Figures

K. Alex M\"uller started his scientific career in 1958 when he was about thirty-one years old. After his wife passed away and being in his nineties, his interest in physics gradually faded. In those years shortly before he passed away, on January 9, 2023, he was no longer interested in superconductivity or ferroelectricity, he had become essentially devoted to philosophy and psychology. It is of note that altogether his research in physics comprised sixty years of activity. Almost in the middle of this period, he was awarded the Nobel Prize in Physics for the discovery of high-temperature superconductivity in ceramic copper oxides in 1987. This discovery made him truly famous. While most researchers are familiar with his Nobel Prize work, many are not aware of the fact that K. Alex M\"uller was already an acclaimed scientist before that and highly respected in the field of perovskite oxides, ferroelectricity, structural phase transitions, Jahn-Teller physics, electron paramagnetic resonance (EPR) and, especially so in the properties of SrTiO3., Comment: 13 pages, 7 figures, 1 table

We report a comprehensive study of magnetic correlations in LaNiO$_{2}$, a parent compound of the recently discovered family of infinite-layer (IL) nickelate superconductors, using multiple experimental and theoretical methods. Our specific heat, muon-spin rotation ($\mu$SR), and magnetic susceptibility measurements on polycrystalline LaNiO$_{2}$ show that long-range magnetic order remains absent down to 2 K. Nevertheless, we detect residual entropy in the low-temperature specific heat, which is compatible with a model fit that includes paramagnon excitations. The $\mu$SR and low-field static and dynamic magnetic susceptibility measurements indicate the presence of short-range magnetic correlations and glassy spin dynamics, which we attribute to local oxygen non-stoichiometry in the average infinite-layer crystal structure. This glassy behavior can be suppressed in strong external fields, allowing us to extract the intrinsic paramagnetic susceptibility. Remarkably, we find that the intrinsic susceptibility shows non-Curie-Weiss behavior at high temperatures, in analogy to doped cuprates that possess robust non-local spin fluctuations. The distinct temperature dependence of the intrinsic susceptibility of LaNiO$_{2}$ can be theoretically understood by a multi-method study of the single-band Hubbard model in which we apply complementary cutting-edge quantum many-body techniques (dynamical mean-field theory, cellular dynamical mean-field theory and the dynamical vertex approximation) to investigate the influence of both short- and long-ranged correlations. Our results suggest a profound analogy between the magnetic correlations in parent (undoped) IL nickelates and doped cuprates., Comment: 18 pages, 14 figures

We investigate the microscopic mechanism of charge instabilities and the formation of inhomogeneous states in systems with strong electron correlations. It is demonstrated that within a strong coupling expansion the single-band Hubbard model shows an instability towards phase separation and extend the approach also for an analysis of phase separation in the Hubbard-Kanamori hamiltonian as a prototypical multiband model. We study the pairing fluctuations on top of an inhomogeneous stripe state where superconducting correlations in the extended s-wave and d-wave channels correspond to (anti)bound states in the two-particle spectra. Whereas extended s-wave fluctuations are relevant on the scale of the local interaction parameter U, we find that d-wave fluctuations are pronounced in the energy range of the active subband which crosses the Fermi level. As a result low energy spin and charge fluctuations can transfer the d-wave correlations from the bound states to the low energy quasiparticle bands. Our investigations therefore help to understand the coexistence of stripe correlations and d-wave superconductivity in cuprates., Comment: 13 pages, 8 figures

We investigated the magnetoelastic properties of the quasi-one-dimensional spin-1/2 frustrated magnet LiCuVO$_4$. Longitudinal-magnetostriction experiments were performed at 1.5 K in high magnetic fields of up to 60 T applied along the $b$ axis, i.e., the spin-chain direction. The magnetostriction data qualitatively resemble the magnetization results, and saturate at $H_{\text{sat}} \approx 54$ T, with a relative change in sample length of $\Delta L/L \approx 1.8\times10^{-4}$. Remarkably, both the magnetostriction and the magnetization evolve gradually between $H_{\text{c3}} \approx 48$ T and $H_{\text{sat}}$, indicating that the two quantities consistently detect the spin-nematic phase just below the saturation. Numerical analyses for a weakly coupled spin-chain model reveal that the observed magnetostriction can overall be understood within an exchange-striction mechanism. Small deviations found may indicate nontrivial changes in local correlations associated with the field-induced phase transitions., Comment: 8 pages, 8 figures

The role of slight changes of the chemical composition on antiferromagnetic ordering of Cr in rare-earth orthochoromites was investigated on a series of ceramic solid-solutions Ce$_{1-x}$Eu${_x}$O$_3$ where x varied from 0 to 1. Gradual replacement of Ce with Eu reduces the cell volume and acts equivalently to applying external pressure. Full replacement of Ce by Eu, on the other hand, reduces the N\'{e}el temperature from 260 K for CeCrO$_3$ to 178 K for EuCrO$_3$ as established by magnetization, heat capacity and neutron powder diffraction measurements. High resolution x-ray powder diffraction measurements on Ce$_{1-x}$Eu${_x}$O$_3$ and neutron powder diffraction studies on CeCrO$_3$ enable to correlate the magnetic properties of the Cr magnetic subsystem with the size of the lattice and minute changes of the bonding and torsion angles within and between the CrO$_6$ octahedra. We find that the sizes and the shapes of the CrO$6$ octahedra remain essentially unchanged as the size of the rare-earth cations is reduced whereas decreasing Cr - O - Cr bonding angles and increasing inclination of neighboring octahedra enable to compensate for the decreasing lattice size., Comment: 12 pages, 14 figures

A subtle balance between competing interactions in strongly correlated systems can be easily tipped by additional interfacial interactions in a heterostructure. This often induces exotic phases with unprecedented properties, as recently exemplified by high-Tc superconductivity in FeSe monolayer on the nonmagnetic SrTiO3. When the proximity-coupled layer is magnetically active, even richer phase diagrams are expected in iron-based superconductors (FeSCs), which however has not been explored due to the lack of a proper material system. One promising candidate is Sr2VO3FeAs, a naturally-assembled heterostructure of a FeSC and a Mott-insulating vanadium oxide. Here, using high-quality single crystals and high-accuracy 75As and 51V nuclear magnetic resonance (NMR) measurements, we show that a novel electronic phase is emerging in the FeAs layer below T0 ~ 155 K without either static magnetism or a crystal symmetry change, which has never been observed in other FeSCs. We find that frustration of the otherwise dominant Fe stripe and V Neel fluctuations via interfacial coupling induces a charge/orbital order with C4-symmetry in the FeAs layers, while suppressing the Neel antiferromagnetism in the SrVO3 layers. These findings demonstrate that the magnetic proximity coupling is effective to stabilize a hidden order in FeSCs and, more generally, in strongly correlated heterostructures., Comment: 8 pages, 4 figures

We carried out detailed studies of the magnetic structure, magnetoelastic coupling, and thermal properties of EuCrO$_3$ nano-powders from room temperature to liquid helium temperature. Our neutron powder diffraction and X-ray powder diffraction measurements provide precise atomic positions of all atoms in the cell, especially for the light oxygen atoms. The low-temperature neutron powder diffraction data revealed extra Bragg peaks of magnetic origin which can be attributed to a $G_x$ antiferromagnetic structure with an ordered moment of $\sim$ 2.4 $\mu_{\rm B}$ consistent with the $3d^3$ electronic configuration of the Cr$^{3+}$ cations. Apart from previously reported antiferromagnetic and ferromagnetic transitions in EuCrO$_3$ at low temperatures, we also observed an anomaly at about 100 K. This anomaly was observed in temperature dependence of sample's, lattice parameters, thermal expansion, Raman spectroscopy, permittivity and conductance measurements. This anomaly is attributed to the magnetoelastic distortion in the EuCrO$_3$ crystal.

The mineral malachite, Cu2(OD)2CO3, has a quantum spin-liquid ground state and no long-range magnetic order down to at least T=0.4 K. Inelastic neutron scattering measurements show that the excitation spectrum consists of dispersive gapped singlet-triplet excitations, characteristic of spin-1/2 dimer-forming Heisenberg antiferromagnets. We identify a new two-dimensional dimerized coupling scheme with strong interdimer coupling J'/J1~0.3 that places malachite between strongly coupled alternating chains, square lattice antiferromagnets, and infinite-legged ladders. The geometry of the interaction scheme resembles the staggered dimer lattice, which may allow unconventional quantum criticality.

The crystal structure and magnetic properties of the RbMnPO4 zeolite-ABW type material have been studied by temperature-dependent neutron powder diffraction, low temperature magnetometry and heat capacity measurements. RbMnPO4 represents a rare example of a weak ferromagnetic polar material, containing Mn2+ ions with TN = 4.7 K. The neutron powder diffraction pattern recorded at T = 10 K shows that the compound crystallizes in the chiral and polar monoclinic space group P21 (No. 4) with the unit-cell parameters: a = 8.94635(9) {\AA}, b = 5.43415(5) {\AA}, c = 9.10250(8) {\AA} and beta = 90.4209(6){\deg}. A close inspection of the crystal structure of RbMnPO4 shows that this material presents two different types of zigzag chains running along the b axis. This is a unique feature among the zeolite-ABW type materials exhibiting the P21 symmetry. At low temperature, RbMnPO4 exhibits a canted antiferromagnetic structure characterized by the propagation vector k1 = 0 resulting in the magnetic symmetry P21. The magnetic moments lie mostly along the b axis with the ferromagnetic component being in the ac plane. Due to the geometrical frustration present in this system, an intermediate phase appears within the temperature range 4.7 - 5.1 K characterized by the propagation vector k2 = (kx, 0, kz) with kx/kz = 2. This ratio is reminiscent of the multiferroic phase of the orthorhombic RMnO3 phases (R = rare earth). This suggests that RbMnPO4 could present some multiferroic properties at low temperature. Our density functional calculations confirm the presence of magnetic frustration, which explains this intermediate incommensurate phase. Taking into account the strongest magnetic interactions, we are able to reproduce the magnetic structure observed experimentally at low temperature.

Iron-based compounds (IBS) display a surprising variety of superconducting properties that seems to arise from the strong sensitivity of these systems to tiny details of the lattice structure. In this respect, systems that become superconducting under pressure, like CaFe$_2$As$_2$, are of particular interest. Here we report on the first directional point-contact Andreev-reflection spectroscopy (PCARS) measurements on CaFe$_2$As$_2$ crystals under quasi-hydrostatic pressure, and on the interpretation of the results using a 3D model for Andreev reflection combined with ab-initio calculations of the Fermi surface (within the density functional theory) and of the order parameter symmetry (within a random-phase-approximation approach in a ten-orbital model). The almost perfect agreement between PCARS results at different pressures and theoretical predictions highlights the intimate connection between the changes in the lattice structure, a topological transition in the hole-like Fermi surface sheet, and the emergence on the same sheet of an order parameter with a horizontal node line., Comment: 13 pages, 8 color figures. This is an author-created, un-copyedited version of an article published in Scientific Reports. The published version is available online, together with Supplementary Information, at http://www.nature.com/articles/srep26394

EuTiO_3, which is a G-type antiferromagnet below T_N = 5.5 K, has some fascinating properties at high temperatures, suggesting that macroscopically hidden dynamically fluctuating weak magnetism exists at high temperatures. This conjecture is substantiated by magnetic field dependent magnetization measurements, which exhibit pronounced anomalies below 200 K becoming more distinctive with increasing magnetic field strength. Additional results from muon spin rotation (${\mu}$SR) experiments provide evidence for weak fluctuating bulk magnetism induced by spin-lattice coupling which is strongly supported in increasing magnetic field., Comment: 5 pages, 6 figures

The magnetic and lattice properties of the $S$=1/2 quantum-spin-chain ferromagnet, CuAs$_2$O$_4$, mineral name trippkeite, were investigated. The crystal structure of CuAs$_2$O$_4$ is characterized by the presence of corrugated CuO$_2$ ribbon chains. Measurements of the magnetic susceptibility, heat capacity, electron paramagnetic resonance and Raman spectroscopy were performed. Our experiments conclusively show that a ferromagnetic transition occurs at $\sim$7.4 K. $\textit{Ab initio}$ DFT calculations reveal dominant ferromagnetic nearest-neighbor and weaker antiferromagnetic next- nearest-neighbor spin exchange interactions along the ribbon chains. The ratio of $J_{\rm nn}$/$J_{\rm nnn}$ is near -4, placing CuAs$_2$O$_4$ in close proximity to a quantum critical point in the $J_{\rm nn}$ - $J_{\rm nnn}$ phase diagram. TMRG simulations used to analyze the magnetic susceptibility confirm this ratio. Single-crystal magnetization measurements indicate that a magnetic anisotropy forces the Cu$^{2+}$ spins to lie in an easy plane perpendicular to the $c$-axis. An analysis of the field and temperature dependent magnetization by modified Arrott plots reveals a 3d-XY critical behavior. Lattice perturbations induced by quasi-hydrostatic pressure and temperature were mapped via magnetization and Raman spectroscopy., Comment: 12 pages, 16 figures

The magnetic properties of NiTa$_2$O$_6$ were investigated by magnetic susceptibility, specific heat, electron paramagnetic resonance, neutron powder diffraction and pulse field magnetization measurements. Accompanying \textit{ab initio} DFT calculations of the spin-exchange constants complemented and supported our experimental findings that NiTa$_2$O$_6$ must be described as a quasi-1D Heisenberg $S$ = 1 spin chain system with a nearest-neighbor only anti-ferromagnetic spin-exchange interaction of 18.92(2) K. Inter-chain coupling is by about two orders of magnitude smaller. Electron paramagnetic resonance measurements on Mg$_{1-x}$Ni$_x$Ta$_2$O$_6$ ($x \approx$ $1\%$) polycrystalline samples enabled us to estimate the single-ion zero-field splitting of the $S$ = 1 states which amounts to less than $4\%$ of the nearest-neighbor spin-exchange interaction. At 0 T NiTa$_2$O$_6$ undergoes long-range anti-ferromagnetic ordering at 10.3(1) K evidenced by a $\lambda$-type anomaly in the specific heat capacity. On application of a magnetic field the specific heat anomaly is smeared out. We confirmed the magnetic structure by neutron powder diffraction measurements and at 2.00(1) K refined a magnetic moment of 1.93(5) $\mu_{\rm{B}}$ per Ni$^{2+}$ ion. Additionally, we followed the magnetic order parameter as a function of temperature. Lastly we found saturation of the magnetic moment at 55.5(5) T with a $g$-factor of 2.14(1), with an additional high field phase above 12.8(1) T. The onset of the new high field phase is not greatly effected by temperature, but rather smears out as one approaches the long-range ordering temperature., Comment: Accepted by Phys. Rev. B

EuTiO_3 is shown to exhibit novel strong spin-charge-lattice coupling deep in the paramagnetic phase. Its existence is evidenced by an, until now, unknown response of the paramagnetic susceptibility at temperatures exceeding the structural phase transition temperature T_S = 282K. The "extra" features in the susceptibility follow the rotational soft zone boundary mode temperature dependence above and below T_S. The theoretical modeling consistently reproduces this behavior and provides reasoning for the stabilization of the soft optic mode other than quantum fluctuations., Comment: 8 pages, 4 figures

By systematic investigations of the magnetic, transport and thermodynamic properties of single crystals of EuFe2(As1-xPx)2 we explore the complex interplay of superconductivity and Eu2+ magnetism. Below 30K, two magnetic transitions are observed for all P substituted crystals suggesting a revision of the phase diagram. In addition to the canted A-type antiferromagnetic order of Eu2+ at approximately 20K, a spin glass transition is discovered at lower temperatures. Most remarkably, the reentrant spin glass state of EuFe2(As1-xPx)2 coexists with superconductivity around x = 0.2., Comment: accepted by Physical Review Letters

We performed point-contact Andreev reflection spectroscopy measurements in Ca(Fe_{1-x}Co_x)2As2 single crystals with effective x=0.060 +- 0.005. The spectra of ab-plane contacts show a zero-bias maximum and broad shoulders at about 5-6 meV. Their fit with the three-dimensional Blonder-Tinkham-Klapwijk model (making use of a analytical expression for the Fermi surface that mimics the one calculated from first principles) shows that this compound presents a large isotropic gap on the quasi-2D electronlike Fermi surface sheets and a smaller anisotropic (possibly nodal) gap on the 3D holelike Fermi surface pockets centered at the Z point in the Brillouin zone. These results nicely fit into the theoretical picture for the appearance of nodal superconductivity in 122 compounds., Comment: 11 pages, 3 figures

Polarized and unpolarized neutron scattering experiments on the frustrated ferromagnetic spin-1/2 chain LiCuVO4 show that the phase transition at HQ of 8 Tesla is driven by quadrupolar fluctuations and that dipolar correlations are short-range with moments parallel to the applied magnetic field in the high-field phase. Heat-capacity measurements evidence a phase transition into this high-field phase, with an anomaly clearly different from that at low magnetic fields. Our experimental data are consistent with a picture where the ground state above HQ has a next-nearest neighbour bond-nematic order along the chains with a fluid-like coherence between weakly coupled chains., Comment: 5 pages, 4 figures. To appear in Phys. Rev. Lett

A new multiferroic material, CuBr2, is reported for the first time. CuBr2 has not only a high transition temperature (close to liquid nitrogen temperature) but also low dielectric loss and strong magnetoelectric coupling. These findings reveal the importance of anion effects in the search for the high temperature multiferroics materials among these low-dimensional spin systems., Comment: 3 figures, accepted by Advanced Materials

We calculated the phonon dispersion relations of ZnX (X=Se, Te) employing ab initio techniques. These relations have been used to evaluate the temperature dependence of the respective specific heats of crystals with varied isotopic compositions. These results have been compared with mea- surements performed on crystals down to 2 K. The calculated and measured data are generally in excellent agreement with each other. Trends in the phonon dispersion relations and the correspond- ing densities of states for the zinc chalcogenide series of zincblende-type materials are discussed., Comment: 10 pages, submitted to PRB

The effects of isovalent Ru substitution at the Fe sites of BaFe2-xRuxAs2 are investigated by measuring resistivity and Hall coefficient on high-quality single crystals in a wide range of doping (0 < x < 1.4). Ru substitution weakens the antiferromagnetic (AFM) order, inducing superconductivity for relatively high doping level of 0.4 < x < 0.9. Near the AFM phase boundary, the transport properties show non-Fermi-liquid-like behaviors with a linear-temperature dependence of resistivity and a strong temperature dependence of Hall coefficient with a sign change. Upon higher doping, however, both of them recover conventional Fermi-liquid behaviors. Strong doping dependence of Hall coefficient together with a small magnetoresistance suggest that the anomalous transport properties can be explained in terms of anisotropic charge carrier scattering due to interband AFM fluctuations rather than a conventional multi-band scenario., Comment: 7 pages, 6 figures, submitted to Phys. Rev. B

The bulk magnetic properties of the new quasi-one-dimensional Heisenberg antiferromagnet, CuCrO$_4$, were characterized by magnetic susceptibility, heat capacity, optical spectroscopy, EPR and dielectric capacitance measurements and density functional evaluations of the intra- and interchain spin exchange interactions. We found type-II multiferroicity below the N\'{e}el temperature of 8.2(5) K, arising from competing antiferromagnetic nearest-neighbor ($J_{\rm nn}$) and next-nearest-neighbor ($J_{\rm nnn}$) intra-chain spin exchange interactions. Experimental and theoretical results indicate that the ratio $J_{\rm nn}/J_{\rm nnn}$ is close to 2, putting CuCrO$_4$ in the vicinity of the Majumdar-Ghosh point., Comment: 9 pages, 8 figures, submitted to PRB

Specific heat measurements and theoretical calculations reveal an intimate analogy between EuTiO3 and SrTiO3. For EuTiO3 a hitherto unknown specific heat anomaly is discovered at TA=282(1)K which is analogous to the well known specific heat anomaly of SrTiO3 at TA=105K caused by an antiferrodistortive transition. Since the zone center soft phonon mode observed in both systems can be modeled with the same parameters we ascribe the new 282(1)K instability of EuTiO3 to an antiferrodistortive phase transition. The higher transition temperature of EuTiO3 as compared to SrTiO3 results from spin phonon coupling., Comment: PRB to be published, 12 pages, 3 Figures

We investigated the magnetic and structural properties of the quasi-one dimensional 3$d^1$-quantum chain system TiPO$_4$ ($J \sim$ 965 K) by magnetic susceptibility, heat capacity, ESR, x-ray diffraction, NMR measurements, and by density functional calculations. TiPO$_4$ undergoes two magnetostructural phase transitions, one at 111 K and the other at 74 K. Below 74 K, NMR detects two different $^{31}$P signals and the magnetic susceptibility vanishes, while DFT calculations evidence a bond alternation of the Ti...Ti distances within each chain. Thus, the 74 K phase transition is a spin-Peierls transition which evolves from an incommensurate phase existing between 111 K and 74 K., Comment: 4 pages, 3 figures, accepted by Phys. Rev. B as a Rapid Communication

We have studied the magnetic structure of the ferroelectric frustrated spin-1/2 chain material LiCuVO4 in applied electric and magnetic fields using polarized neutrons. A symmetry and mean-field analysis of the data rules out the presence of static Dzyaloshinskii-Moriya interaction, while exchange striction is shown to be negligible by our specific-heat measurements. The experimentally observed magnetoelectric coupling is in excellent agreement with the predictions of a purely electronic mechanism based on spin supercurrents., Comment: 4 pages, 3 figures, final version

In a comment on arXiv:1006.5070v2, Drechsler et al. claim that the frustrated ferromagnetic spin-1/2 chain LiCuVO4 should be described by a strong rather than weak ferromagnetic nearest-neighbor interaction, in contradiction with their previous work. Their comment is based on DMRG and ED calculations of the magnetization curve and the magnetic excitations. We show that their parameters are at odds with the magnetic susceptibility and the magnetic excitation spectrum, once intensities are taken into account, and that the magnetization curve cannot discriminate between largely different parameter sets within experimental uncertainties. We further show that their new exact diagonalization results support the validity of the RPA-approach, and strongly reinforce our conclusion on the existence of a four-spinon continuum in LiCuVO4, see Enderle et al., Phys. Rev. Lett. 104 (2010) 237207., Comment: 1 page

The availability of ab initio electronic calculations and the concomitant techniques for deriving the corresponding lattice dynamics have been profusely used for calculating thermodynamic and vibrational properties of semiconductors, as well as their dependence on isotopic masses. The latter have been compared with experimental data for elemental and binary semiconductors with different isotopic compositions. Here we present theoretical and experimental data for several vibronic and thermodynamic properties of CuGa2, a canonical ternary semiconductor of the chalcopyrite family. Among these properties are the lattice parameters, the phonon dispersion relations and densities of states (projected on the Cu, Ga, and S constituents), the specific heat and the volume thermal expansion coefficient. The calculations were performed with the ABINIT and VASP codes within the LDA approximation for exchange and correlation and the results are compared with data obtained on samples with the natural isotope composition for Cu, Ga and S, as well as for isotope enriched samples., Comment: 9 pages, 8 Figures, submitted to Phys. Rev B

In a comment on arXiv:1006.5070v1, Drechsler et al. present new band-structure calculations suggesting that the frustrated ferromagnetic spin-1/2 chain LiCuVO4 should be described by a strong rather than weak ferromagnetic nearest-neighbor interaction, in contradiction with their previous calculations. In our reply, we show that their new results are at odds with the observed magnetic structure, that their analysis of the static susceptibility neglects important contributions, and that their criticism of the spin-wave analysis of the bound-state dispersion is unfounded. We further show that their new exact diagonalization results reinforce our conclusion on the existence of a four-spinon continuum in LiCuVO4, see Enderle et al., Phys. Rev. Lett. 104 (2010) 237207., Comment: 2 pages, 1 figure

We report ab initio calculations of the electronic band structure, the corresponding optical spectra, and the phonon dispersion relations of trigonal alpha-HgS (cinnabar). The calculated dielectric functions are compared with unpublished optical measurements by Zallen and coworkers. The phonon dispersion relations are used to calculate the temperature and isotopic mass dependence of the specific heat which has been compared with experimental data obtained on samples with the natural isotope abundances of the elements Hg and S (natural minerals and vapor phase grown samples) and on samples prepared from isotope enriched elements by vapor phase transport. Comparison of the calculated vibrational frequencies with Raman and ir data is also presented. Contrary to the case of cubic beta-HgS (metacinnabar), the spin-orbit splitting of the top valence bands at the Gamma-point of the Brillouin zone (Delta_0) is positive, because of a smaller admixture of 5d core electrons of Hg. Calculations of the lattice parameters, and the pressure dependence of Delta_0 and the corresponding direct gap E_0~2eV are also presented. The lowest absorption edge is confirmed to be indirect., Comment: 13 pages, 15 figures

Single-crystal neutron diffraction has been used to determine the incommensurate magnetic structure of NaCu2O2, a compound built up of chains of edge-sharing CuO4 plaquettes. Magnetic structures compatible with the lattice symmetry were identified by a group-theoretical analysis, and their magnetic structure factors were compared to the experimentally observed Bragg intensities. In conjunction with other experimental data, this analysis yields an elliptical helix structure in which both the helicity and the polarization plane alternate among copper-oxide chains. This magnetic ground state is discussed in the context of the recently reported multiferroic properties of other copper-oxide chain compounds.

We report magneto-transport properties of heterointerfaces between the Mott insulator LaTiO3 and the band insulator SrTiO3 in a delta-doping geometry. At low temperatures, we have found a strong nonlinearity in the magnetic field dependence of the Hall resistivity, which can be effectively controlled by varying the temperature and the electric field. We attribute this effect to multichannel conduction of interfacial charges generated by an electronic reconstruction. In particular, the formation of a highly mobile conduction channel revealed by our data is explained by the greatly increased dielectric permeability of SrTiO3 at low temperatures, and its electric-field dependence reflects the spatial distribution of the quasi-two-dimensional electron gas., Comment: 23 pages, 4 figures in the main text, 6 figures in the Supplementary Information

Phase diagram of electron and hole-doped SrFe2As2 single crystals is investigated using Co and Mn substitution at the Fe-sites. We found that the spin-density-wave state is suppressed by both dopants, but the superconducting phase appears only for Co (electron)-doping, not for Mn (hole)-doping. Absence of the superconductivity by Mn-doping is in sharp contrast to the hole-doped system with K-substitution at the Sr sites. Distinct structural change, in particular the increase of the Fe-As distance by Mn-doping is important to have a magnetic and semiconducting ground state as confirmed by first principles calculations. The absence of electron-hole symmetry in the Fe-site-doped SrFe2As2 suggests that the occurrence of high-Tc superconductivity is sensitive to the structural modification rather than the charge doping., Comment: 7 pages, 6 figures

The specific heat of high-purity $\rm Ba_{0.68}K_{0.32}Fe_2As_2$ single crystals with the highest reported superconducting $T_c$ = 38.5 K was studied. The electronic specific heat, $C_p$, below $T_c$ shows two gap features, with $\Delta_1 \approx 11$ meV and $\Delta_2 \approx 3.5$ meV obtained from an $\alpha$-model analysis. The reduced gap value, $2\Delta^{\rm max} / k_B T_c \approx 6.6$, the magnitude of the specific heat jump, $\Delta C_p(T_c)/T_c$, and its slope below $T_c$ exhibit strong-coupling character. We also show that an Eliashberg model with two hole and two electron bands gives the correct values of $T_c$, the superconducting gaps, and the temperature dependence of the free-energy difference., Comment: 4 pages, 4 figures, and supplementary material with 3 pages and 5 figures

We have measured the specific heat of zincblende ZnS for several isotopic compositions and over a broad temperature range (3 to 1100 K). We have compared these results with calculations based on ab initio electronic band structures, performed using both LDA and GGA exchange- correlation functionals. We have compared the lattice dynamics obtained in this manner with experimental data and have calculated the one-phonon and two-phonon densities of states. We have also calculated mode Grueneisen parameters at a number of high symmetry points of the Brillouin zone. The electronic part of our calculations has been used to investigate the effect of the 3d core electrons of zinc on the spin-orbit splitting of the top valence bands. The effect of these core electrons on the band structure of the rock salt modification of ZnS is also discussed., Comment: 33pages, 16 Figures, submitted to Phys. Rev. B

Spectroscopic ellipsometry was used to study the dielectric function of LiCuVO$_{4}$, a compound comprised of chains of edge-sharing CuO$_4$ plaquettes, in the spectral range (0.75 - 6.5) eV at temperatures (7-300) K. For photon polarization along the chains, the data reveal a weak but well-resolved two-peak structure centered at 2.15 and 2.95 eV whose spectral weight is strongly enhanced upon cooling near the magnetic ordering temperature. We identify these features as an exciton doublet in the Mott-Hubbard gap that emerges as a consequence of the Coulomb interaction between electrons on nearest and next-nearest neighbor sites along the chains. Our results and methodology can be used to address the role of the long-range Coulomb repulsion for compounds with doped copper-oxide chains and planes., Comment: 4 pages with 4 figures and EPAPS supplementary online material (3 pages with 4 figures), accepted in Phys. Rev. Lett

Extensive Kerr microscopy studies reveal a strongly temperature dependent domain wall dynamics in Hall-bars made from compressively strained GaMnAs. Depending on the temperature magnetic charging of domain walls is observed and nucleation rates depend on the Hall-geometry with respect to the crystal axes. Above a critical temperature where a biaxial-to-uniaxial anisotropy transition occurs a drastic increase of nucleation events is observed. Below this temperature, the nucleation of domains tends to be rather insensitive to temperature. This first spatially resolved study of domain wall dynamics in patterned GaMnAs at variable temperatures has important implications for potential single domain magneto-logic devices made from ferromagnetic semiconductors., Comment: Figures 2 and 6 not correctly TeXified

We report ab initio calculations of the electronic band structure and the phonon dispersion relations of the zincblende-type mercury chalcogenides (beta-HgS, HgSe, and HgTe). The latter have been used to evaluate the temperature dependence of the specific heat which has been compared with experimental data. The electronic band structure of these materials has been confirmed to have an inverted direct gap of the alpha-tin type, which makes HgSe and HgTe semimetallic. For beta-HgS, however, our calculations predict a negative spin-orbit splitting which restores semiconducting properties to the material in spite of the inverted gap. We have calculated the spin-orbit induced linear terms in k which appear at the Gamma_8 valence bands. We have also investigated the pressure dependence of the crystal structure and the phonons., Comment: 32 pages, 15 figures

We report a detailed examination the magnetic structure of anhydrous cupric chloride CuCl2 carried out by powder neutron diffraction, magnetic susceptibility and specific heat measurements on polycrystalline and single crystal samples as well as an evaluation of the spin exchange interactions by first principles density functional theory (DFT) calculations. Anhydrous CuCl2 shows one dimensional antiferromagnetic behavior and long range antiferromagnetic ordering below a Neel temperature of 23.9 K. Neutron powder and single crystal diffraction reveal that, below 23.9K, CuCl2 undergoes a phase transition into an incommensurate magnetic structure (propagation vector (1,0.2257,0.5) with a spin-spiral propagating along b and the moments confined in the bc crystallographic plane. Our DFT calculations show that the spin-spiral results from competing ferromagnetic nearest neighbor and antiferromagnetic next-nearest neighbor spin-exchange interaction along the spin chains. Implications for possible multiferroic behavior of CuCl2 are discussed., Comment: 40 pages, 20 Figures

A deep understanding of the character of superconductivity in the recently discovered Fe-based oxypnictides ReFeAsO1-xFx (Re = rare-earth) necessarily requires the determination of the number of the gaps and their symmetry in k space, which are fundamental ingredients of any model for the pairing mechanism in these new superconductors. In the present paper, we show that point-contact Andreev-reflection experiments performed on LaFeAsO1-xFx (La-1111) polycrystals with Tc ~ 27 K and SmFeAsO0.8F0.2 (Sm-1111) ones with Tc ~ 53 K gave differential conductance curves exhibiting two peaks at low bias and two additional structures (peaks or shoulders) at higher bias, an experimental situation quite similar to that observed by the same technique in pure and doped MgB2. The single-band Blonder-Tinkham-Klapwijk model is totally unable to properly fit the conductance curves, while the two-gap one accounts remarkably well for the shape of the whole experimental dI/dV vs. V curves. These results give direct evidence of two nodeless gaps in the superconducting state of ReFeAsO1-xFx (Re = La, Sm): a small gap, Delta1, smaller than the BCS value (2Delta1/kBTc ~ 2.2 - 3.2) and a much larger gap Delta2 which gives a ratio 2Delta2/kBTc ~ 6.5 - 9. In Sm-1111 both gaps close at the same temperature, very similar to the bulk Tc, and follow a BCS-like behaviour, while in La-1111 the situation is more complex, the temperature dependence of the gaps showing remarkable deviations from the BCS behaviour at T close to Tc. The normal-state conductance reproducibly shows an unusual, but different, shape in La-1111 and Sm-1111 with a depression or a hump at zero bias, respectively. These structures survive up to T* ~ 140 K, close to the temperatures at which structural and magnetic transitions occur in the parent, undoped compound., Comment: 10 pages, 7 color figures, Special Issue of Physica C on Superconducting Pnictides

To prevent the loss of K in growing single crystals of Ba1-x Kx Fe2 As2 we developed a rapid heating Sn-flux method. Large single crystals with the optimal superconducting transition temperature TC about 38K were obtained and their structural, chemical and superconducting properties were investigated. Additionally, the effect of post growth annealing at different temperatures were also examined on these crystals. Scanning electron microscopy microprobe studies on a samples with the composition goal of Ba.25 K.75 Fe2 As2 revealed a sharp separation of two phases with compositions that are suggestive rational ratios of the K and Ba content., Comment: 4 pages, 4 figures

Polarized Raman scattering has been performed on CaC6 superconductor. We identify two of the three Raman active Eg phonon modes at 440 and 1508 cm-1 expected for the R-3m space group of CaC6. These first order scattering modes appear along with the D and G bands around 1300 cm-1 and 1600 cm-1 that are similar in origin to the corresponding bands in plain graphite. The intensities of the D and G bands in CaC6 correlate with degree of disorder. The D band arises from the double resonant Raman scattering process; its frequency shifts as a function of excitation energy with approximately 35 cm-1/eV. The double resonant Raman scattering probes phonon excitations with finite wave vector q. We estimate the characteristic spacing of structural defects to be on the scale of about 100 Angstrom by comparing the intensity of the D band and the 1508 cm-1 Eg mode in CaC6 to calibrated intensity ratio of analogous bands in disordered graphites. A sharp superconducting coherence peak at 24 cm-1 is observed below Tc., Comment: 10 pages, 5 figures

The thermodynamic properties of the ferromagnetic perovskite YTiO$_3$ are investigated by thermal expansion, magnetostriction, specific heat, and magnetization measurements. The low-temperature spin-wave contribution to the specific heat, as well as an Arrott plot of the magnetization in the vicinity of the Curie temperature $T_C\simeq27$ K, are consistent with a three-dimensional Heisenberg model of ferromagnetism. However, a magnetic contribution to the thermal expansion persists well above $T_C$, which contrasts with typical three-dimensional Heisenberg ferromagnets, as shown by a comparison with the corresponding model system EuS. The pressure dependences of $T_C$ and of the spontaneous moment $M_s$ are extracted using thermodynamic relationships. They indicate that ferromagnetism is strengthened by uniaxial pressures $\mathbf{p}\parallel \mathbf{a}$ and is weakened by uniaxial pressures $\mathbf{p}\parallel \mathbf{b},\mathbf{c}$ and hydrostatic pressure. Our results show that the distortion along the $a$- and $b$-axes is further increased by the magnetic transition, confirming that ferromagnetism is favored by a large GdFeO$_3$-type distortion. The c-axis results however do not fit into this simple picture, which may be explained by an additional magnetoelastic effect, possibly related to a Jahn-Teller distortion., Comment: 12 pages, 13 figures

We extend recent \textit{ab initio} calculations of the electronic band structure and the phonon dispersion relations of rhombohedral GeTe to calculations of the density of phonon states and the temperature dependent specific heat. The results are compared with measurements of the specific heat. It is discovered that the specific heat depends on hole concentration, not only in the very low temperature region (Sommerfeld term) but also at the maximum of $C_p/T^3$ (around 16 K). To explain this phenomenon, we have performed \textit{ab initio} lattice dynamical calculations for GeTe rendered metallic through the presence of a heavy hole concentration ($p$ $\sim$ 2$\times$ 10$^{21}$ cm$^{-3}$). They account for the increase observed in the maximum of $C_p/T^3$., Comment: 8 pages, 7 figures, ref. 19 corrected

We report magnetic susceptibility, specific heat, and Raman scattering investigations of alpha-TeVO4 containing V-O edge-sharing chains. These chains promote a system of ferromagnetic/antiferromagnetic spin-1/2 Heisenberg alternating exchange chains with pronounced spin frustration. The magnetic susceptibility and Raman scattering evidence a crossover at T* = 85 K with different slopes of the reciprocal susceptibility and a magnetic phase transition into a long-range-ordered state at Tc = 16 K. From Raman scattering data a strong mutual coupling between lattice and magnetic degrees of freedom is deduced. A comparison to model calculations and prior Raman scattering on other chain systems yield a plausible interpretation of the microscopic mechanism for the crossover behavior.

During the past five years the low temperature heat capacity of simple semiconductors and insulators has received renewed attention. Of particular interest has been its dependence on isotopic masses and the effect of spin- orbit coupling in ab initio calculations. Here we concentrate on the lead chalcogenides PbS, PbSe and PbTe. These materials, with rock salt structure, have different natural isotopes for both cations and anions, a fact that allows a systematic experimental and theoretical study of isotopic effects e.g. on the specific heat. Also, the large spin-orbit splitting of the 6p electrons of Pb and the 5p of Te allows, using a computer code which includes spin-orbit interaction, an investigation of the effect of this interaction on the phonon dispersion relations and the temperature dependence of the specific heat and on the lattice parameter. It is shown that agreement between measurements and calculations significantly improves when spin-orbit interaction is included., Comment: 25 pages, 12 Figures, 1 table, submitted to PRB

The nature and value of the order parameters (OPs) in the superconducting Fe-based oxypnictides REFeAsO_(1-x)F_x (RE = rare earth) are a matter of intense debate, also connected to the pairing mechanism which is probably unconventional. Point-contact Andreev-reflection experiments on LaFeAsO_(1-x)F_x gave us direct evidence of three energy scales in the superconducting state: a nodeless superconducting OP, Delta1 = 2.8-4.6 meV, which scales with the local Tc of the contact; a larger unconventional OP that gives conductance peaks at 9.8-12 meV, apparently closes below Tc and decreases on increasing the Tc of the contact; a pseudogaplike feature (i.e. a depression in the conductance around zero bias), that survives in the normal state up to T* ~ 140 K (close to the Neel temperature of the undoped compound), which we associate to antiferromagnetic spin fluctuations (AF SF) coexisting with superconductivity. These findings point toward a complex, unconventional nature of superconductivity in LaFeAsO_(1-x)F_x., Comment: 19 pages, 12 figures - one figure and some insets added, minor changes to the text

Spectroscopic ellipsometry is used to determine the dielectric function of the superconducting LaFeAsO$_{0.9}$F$_{0.1}$ ($T_c$ = 27 K) and undoped LaFeAsO polycrystalline samples in the wide range 0.01-6.5 eV at temperatures 10 $\leq T \leq$ 350 K. The free charge carrier response in both samples is heavily damped with the effective carrier density as low as 0.040$\pm$0.005 electrons per unit cell. The spectral weight transfer in the undoped LaFeAsO associated with opening of the pseudogap at about 0.65 eV is restricted at energies below 2 eV. The spectra of superconducting LaFeAsO$_{0.9}$F$_{0.1}$ reveal a significant transfer of the spectral weight to a broad optical band above 4 eV with increasing temperature. Our data may imply that the electronic states near the Fermi surface are strongly renormalized due to electron-phonon and/or electron-electron interactions., Comment: 4 pages, 4 figures, units in Fig.2 added

The domain wall induced reversal dynamics in compressively strained GaMnAs was studied employing the magneto-optical Kerr effect and Kerr microscopy. Due to the influence of an uniaxial part in the in-plane magnetic anisotropy (90+/-Delta) domain walls with considerably different dynamic behavior are observed. While the (90+Delta) reversal is identified to be propagation dominated with a small number of domain walls, the case of (90-Delta) reversal includes the nucleation of many domain walls. The domain wall nucleation/propagation energy for both transitions are estimated using model calculations from which we conclude that single domain devices can be achievable using the (90+Delta) mode., Comment: 4 figures

Terahertz reflectance spectra of the Ca-intercalated graphite CaC6 reveal a superconducting gap below 11K. The gap signature lacks a sharp onset to full reflectivity at 2Delta, but rather shows a distribution of gap values consistent with an anisotropic gap. The experimental data were successfully fitted to the gap distribution obtained from density functional calculations by Sanna et al. (Phys.Rev. B75, 020511, 2007). The temperature dependence of the superconducting gap is characteristic for a BCS type superconductor.