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Progress in magnetoelectric materials is hindered by apparently contradictory requirements for time‐reversal symmetry broken and polar ferroelectric electronic structure in common ferromagnets and antiferromagnets. Alternative routes can be provided by recent discoveries of a time‐reversal symmetry breaking anomalous Hall effect (AHE) in noncollinear magnets and altermagnets, but hitherto reported bulk materials are not polar. Here, the authors report the observation of a spontaneous AHE in doped AgCrSe2, a layered polar semiconductor with an antiferromagnetic coupling between Cr spins in adjacent layers. The anomalous Hall resistivity 3 μΩcm$\mu \Omega \, \textnormal {cm}$ is comparable to the largest observed in compensated magnetic systems to date, and is rapidly switched off when the angle of an applied magnetic field is rotated to ≈80° from the crystalline c‐axis. The ionic gating experiments show that the anomalous Hall conductivity magnitude can be enhanced by modulating the p‐type carrier density. They also present theoretical results that suggest the AHE is driven by Berry curvature due to noncollinear antiferromagnetic correlations among Cr spins, which are consistent with the previously suggested magnetic ordering in AgCrSe2. The results open the possibility to study the interplay of magnetic and ferroelectric‐like responses in this fascinating class of materials. [ABSTRACT FROM AUTHOR]

The concerted experimental and computational study reports on the polymorphic behavior of RuBr3. Highly‐resolved X‐ray powder diffraction measurements of the modification lt‐RuBr3 give direct evidence for peak splitting substantiating an orthorhombic unit cell with additional weak intensities confirming a primitive lattice. The crystal structure of lt‐RuBr3 is determined using the intensities of a "Drilling" individuum. For lt‐RuBr3, findings of density functional theory calculations suggest that the deviation from hexagonal symmetry is mainly driven by electronic correlations. Reinvestigation of the recently reported high‐pressure modification hp‐RuBr3 essentially confirms the rhombohedral BiI3‐type crystal structure (space group R3‾ ${\bar{3}}$). Simulations of the atomic arrangement of hp‐RuBr3 indicate that spin‐orbit coupling and corrections for the van‐der‐Waals dispersive forces are mandatory to reach a reasonable agreement with the experimentally determined crystal structure. [ABSTRACT FROM AUTHOR]

Based on our first detailed 181Ta nuclear quadrupole resonance (NQR) studies from 2017 on the Weyl semimetal TaP, we now extended our NQR studies to another Ta-based monopnictide TaAs. In the present work, we have determined the temperature-dependent 181Ta-NQR spectra, the spin–lattice relaxation time T1, and the spin–spin relaxation time T2. We found the following characteristic features that showed great contrast to what was found in TaP: (1) The quadrupole coupling constant and asymmetry parameter of EFG, extracted from three NQR frequencies, have a strong temperature dependence above ∼80 K that cannot be explained by the density functional theory calculation incorporating the thermal expansion of the lattice. (2) The temperature dependence of the spin–lattice relaxation rate, 1=T1T, shows a T4 power law behavior above ∼30 K. This is a great contrast with the 1=T1T ∝ T² behavior found in TaP, which was ascribed to the magnetic excitations at the Weyl nodes with a temperature-dependent orbital hyperfine coupling. (3) Regarding the nuclear spin–spin interaction, we found the spin-echo signal decays with the pulse separation simply by a Lorentzian function in TaAs, but we have observed spin-echo modulations in TaP that is most likely due to the indirect nuclear spin–spin coupling via virtually excited Weyl fermions. From our experimental findings, we conclude that the present NQR results do not show dominant contributions from Weyl fermion excitations in TaAs. [ABSTRACT FROM AUTHOR]

The layered delafossite metal PdCrO2 is a natural heterostructure of highly conductive Pd layers Kondo coupled to localized spins in the adjacent Mott insulating CrO2 layers. At high temperatures, T, it has a T-linear resistivity which is not seen in the isostructural but nonmagnetic PdCoO2. The strength of the Kondo coupling is known, as-grown crystals are extremely high purity and the Fermi surface is both very simple and experimentally known. It is therefore an ideal material platform in which to investigate “Planckian metal” physics. We do this by means of controlled introduction of point disorder, measurement of the thermal conductivity and Lorenz ratio, and studying the sources of its high-temperature entropy. The T-linear resistivity is seen to be due mainly to elastic scattering and to arise from a sum of several scattering mechanisms. Remarkably, this sum leads to a scattering rate within 10% of the Planckian value of kBT/ℏ. [ABSTRACT FROM AUTHOR]

Applying in-plane uniaxial pressure to strongly correlated low-dimensional systems has been shown to tune the electronic structure dramatically. For example, the unconventional superconductor Sr2RuO4 can be tuned through a single Van Hove point, resulting in strong enhancement of both Tc and Hc2. Out-of-plane (c axis) uniaxial pressure is expected to tune the quasi-two-dimensional structure even more strongly, by pushing it towards two Van Hove points simultaneously. Here, we achieve a record uniaxial stress of 3.2 GPa along the c axis of Sr2RuO4. Hc2 increases, as expected for increasing density of states, but unexpectedly Tc falls. As a first attempt to explain this result, we present three-dimensional calculations in the weak interaction limit. We find that within the weak-coupling framework there is no single order parameter that can account for the contrasting effects of in-plane versus c-axis uniaxial stress, which makes this new result a strong constraint on theories of the superconductivity of Sr2RuO4. In the superconductor Sr2RuO4, in-plane strain is known to enhance both the superconducting transition temperature Tc and upper critical field Hc2, but the effect of out-of-plane strain has not been studied. Here, the authors find that Hc2 is enhanced under out-of-plane strain, but Tc unexpectedly decreases. [ABSTRACT FROM AUTHOR]

The interplay between spin–orbit coupling and structural inversion symmetry breaking in solids has generated much interest due to the nontrivial spin and magnetic textures which can result. Such studies are typically focused on systems where large atomic number elements lead to strong spin–orbit coupling, in turn rendering electronic correlations weak. In contrast, here we investigate the temperature-dependent electronic structure of Ca3Ru2O7, a 4d oxide metal for which both correlations and spin–orbit coupling are pronounced and in which octahedral tilts and rotations combine to mediate both global and local inversion symmetry-breaking polar distortions. Our angle-resolved photoemission measurements reveal the destruction of a large hole-like Fermi surface upon cooling through a coupled structural and spinreorientation transition at 48 K, accompanied by a sudden onset of quasiparticle coherence. We demonstrate how these result from band hybridization mediated by a hidden Rashba-type spin– orbit coupling. This is enabled by the bulk structural distortions and unlocked when the spin reorients perpendicular to the local symmetry-breaking potential at the Ru sites. We argue that the electronic energy gain associated with the band hybridization is actually the key driver for the phase transition, reflecting a delicate interplay between spin–orbit coupling and strong electronic correlations and revealing a route to control magnetic ordering in solids. [ABSTRACT FROM AUTHOR]

A detailed experimental investigation of Fe1+yTe (y = 0.11, 0.12) using pulsed magnetic fields up to 60 T confirms remarkable magnetic shape-memory (MSM) effects. These effects result from magnetoelastic transformation processes in the low-temperature antiferromagnetic state of these materials. The observation of modulated and finely twinned microstructure at the nanoscale through scanning tunneling microscopy establishes a behavior similar to that of thermoelastic martensite. We identified the observed, elegant hierarchical twinning pattern of monoclinic crystallographic domains as an ideal realization of crossing twin bands. The antiferromagnetism of the monoclinic ground state allows for a magnetic-field–induced reorientation of these twin variants by the motion of one type of twin boundaries. At sufficiently high magnetic fields, we observed a second isothermal transformation process with large hysteresis for different directions of applied field. This gives rise to a second MSM effect caused by a phase transition back to the field-polarized tetragonal lattice state. [ABSTRACT FROM AUTHOR]

We report the synthesis, crystal structure, and basic physical properties of Ag8PtO6, which represents the first silver platinum ternary oxide. The crystalline compound was obtained from appropriate mixtures of the binary constituents under alkaline conditions at high oxygen pressure, while applying relatively mild thermal conditions (573 K). Ag8PtO6 crystallizes in a new crystal structure in the triclinic system (P1̅). The structure consists of slightly distorted, discrete PtO6 octahedra, which are linked via O–Ag–O dumbbells to form a three dimensional framework. It is a diamagnetic semiconductor with a band gap of 0.9 eV. DFT based calculations confirm an electronic ground state that corresponds to a 5d6 6s0 configuration of the Pt atoms, in accordance with the observed diamagnetism. [ABSTRACT FROM AUTHOR]

The ability to modulate the collective properties of correlated electron systems at their interfaces and surfaces underpins the burgeoning field of "designer" quantum materials. Here, we show how an electronic reconstruction driven by surface polarity mediates a Stoner-like magnetic instability to itinerant ferromagnetism at the Pd-terminated surface of the nonmagnetic delafossite oxide metal PdCoO2. Combining angle-resolved photoemission spectroscopy and density-functional theory calculations, we show how this leads to a rich multiband surface electronic structure. We find similar surface state dispersions in PdCrO2, suggesting surface ferromagnetism persists in this sister compound despite its bulk antiferromagnetic order. [ABSTRACT FROM AUTHOR]

Despite the fact that the Fe-based superconductors (FeSCs) were discovered nearly 10 years ago, the community is still devoting a tremendous effort toward elucidating their relevant microscopic pairing mechanism(s) and interactions. At present, there is still no consistent interpretation of their normal state properties, where the strength of the electron–electron interaction and the role of correlation effects are under debate. Here, we examine several common materials and illustrate various problems and concepts that are generic for all FeSCs. Based on empirical observations and qualitative insight from density functional theory, we show that the superconducting and low-energy thermodynamic properties of the FeSCs can be described semi-quantitively within multiband Eliashberg theory. We account for the important high-energy mass renormalizations phenomenologically, and in agreement with constraints provided by thermodynamic, optical, and angle-resolved photoemission data. When seen in this way, many representative FeSCs with Tc < 40 K studied so far are found to belong to an intermediate coupling regime (with the possible exception of some systems near a quantum critical point or in the vicinity of a Lifshitz transition). This finding is in contrast to the generally strong coupling scenarios proposed in the early period of the FeSC history. We also discuss several related issues, including the role of band shifts as measured by the positions of van Hove singularities, and the nature of a recently suggested quantum critical point in the strongly hole-doped systems AFe2As2 (A = K, Rb, Cs). Using high-precision full relativistic GGA-band structure calculations, we arrive at a somewhat milder mass renormalization in comparison with previous studies. From the calculated mass anisotropies of all Fermi surface sheets, only the ε-pocket near the corner of the BZ is compatible with the experimentally observed anisotropy of the upper critical field, pointing to its dominant role in the superconductivity of these three compounds. [ABSTRACT FROM AUTHOR]

Since the discovery of the Fe-based superconductors (FeSC) a lot of efforts has been applied to elucidate the microscopic mechanism behind cooper pairing and the symmetry of the order parameter. Examination of effective interactions of electrons with spin-fluctuations in these systems yield that couplings are not weak and the materials have to be considered in a strong coupling scheme. In the present article, we review some aspects of the description of iron-based superconductors in the frame of the Eliashberg approach for multiband systems. The application of the Eliashberg scheme is demonstrated with two compounds Ba0.6K0.4Fe2As2 and Ca0.32Na0.68Fe2As2. In both cases, it was found that these materials are in the intermediate coupling regime. Further, we consider effects of impurities on physical properties of multiband superconductors. It is demonstrated that the impurities affect nontrivially the superconducting properties. In particular, they may trigger a symmetry change of superconducting order parameters. This effect can be used for determination of the superconducting order parameter. Finally, we consider KFe2As2 and show that its thermodynamic properties are consistent with a nodal superconducting order parameter. [ABSTRACT FROM AUTHOR]

Two new ternary borides TM7Fe3B8 (TM = Nb, Ta) were synthesized by high-temperature thermal treatment of samples obtained by arc-melting. This new type of structure with space group P6/mmm, comprises TM slabs containing isolated planar hexagonal [B6] rings and iron centered TM columns in a Kagome type of arrangement. Chemical bonding analysis in Nb7Fe3B8 by means of the electron localizability approach reveals two-center interactions forming the Kagome net of Fe and embedded B, while weaker multicenter bonding present between this net and Nb atoms. Magnetic susceptibility measurements reveal antiferromagnetic order below TN = 240 K for Nb7Fe3B8 and TN = 265 K for Ta7Fe3B8. Small remnant magnetization below 0.01μB per f.u. is observed in the antiferromagnetic state. The bulk nature of the magnetic transistions was confirmed by the hyperfine splitting of the Mössbauer spectra, the sizable anomalies in the specific heat capacity, and the kinks in the resistivity curves. The high-field paramagnetic susceptibilities fitted by the Curie–Weiss law show effective paramagnetic moments μeff≈ 3.1μB/Fe in both compounds. The temperature dependence of the electrical resistivity also reveals metallic character of both compounds. Density functional calculations corroborate the metallic behaviour of both compounds and demonstrate the formation of a sizable local magnetic moment on the Fe-sites. They indicate the presence of both antiferro- and ferrromagnetic interactions. [ABSTRACT FROM AUTHOR]

Durch dimensionales Einschränken von kristallinen Schichten während eines nichtepitaxialen Verwachsungsprozesses werden Nanokristall ‐ Ensembles mit genau einstellbarer Größe erhalten. Synchrotron ‐ Röntgenbeugung, Elektronenmikroskopie und Dichtefunktionalrechnungen zufolge ermöglicht es ein größeninduzierter struktureller Phasenübergang zweiter Ordnung, die Kristallstruktur eines schichtförmigen Halbleiters (SnSe) über die Dicke der einzelnen Schichten kontinuierlich zu verändern. [ABSTRACT FROM AUTHOR]

By dimensionally constraining crystalline layers in a non‐epitaxial intergrowth, nanocrystal ensembles with well‐defined and precisely controlled size are prepared. Synchrotron X‐ray diffraction, electron microscopy, and density functional theory show that a size‐induced second‐order structural transition allows the crystal structure of a layered semiconductor (SnSe) to be continuously tuned by controlling the thickness of the individual layers. [ABSTRACT FROM AUTHOR]

The article presents a study which investigates the effect of the volume of binary compound in cobalt-bismuth (Co-Bi) system. The study involves the applications of high pressure with Le Chatelier's principle in order to determine the phase formation. Results show the significant effect of high-pressure high-temperature to overcome the obstacles of compound formation in Co-Bi systems.

Novel Cu2+-based compounds PbCu2(SeO3)2Cl2 (space group C2/c; a = 13.056(1) Å; b = 9.5567(9) Å; c = 6.9006(6) Å; β = 90.529(7)°; RI = 0.0371) and PbCu2(TeO3)2Cl2 (space group P21; a = 7.2401(2) Å; b = 7.2688(2) Å; c = 8.2846(2) Å; β = 96.416(2)°; RI = 0.0570) have been obtained by solid-state synthesis. Their crystal structures are remarkably dissimilar and underlie a very different magnetic behavior. While PbCu2(SeO3)2Cl2 can be well described by a spin-chain model with an exchange coupling of J1≃ 160 K, PbCu2(TeO3)2Cl2 is a spin-dimer system that, however, features a comparable magnetic nearest-neighbor coupling of J≃ 213 K. PbCu2(SeO3)2Cl2 orders antiferromagnetically below 12 K, whereas PbCu2(TeO3)2Cl2 lacks long-range magnetic order down to at least 2 K, owing to the strong dimerization of the Cu2+ spins. Crystal structures of both compounds are rationalized in terms of relevant magnetic exchange pathways, and the implications for a broader range of Cu2+ compounds are discussed. [ABSTRACT FROM AUTHOR]

From reactions of equimolar quantities of the heavier lanthanoids ( M = Gd - Lu) with the elements sulfur and iodine in fused silica ampoules (900 °C, 10 d) phase-pure samples of the lanthanoid sulfide iodides MSI ( M = Gd - Lu) could be prepared. Besides the already structurally determined sulfide iodides MSI with M = Gd and Dy, all samples could be characterized by means of X-ray powder diffraction and their magnetic behavior was examined. In addition a single-crystal structure refinement for HoSI was carried out (orthorhombic, Pmmn; a = 415.09(4) pm, b = 531.34(5) pm, c = 920.53(9) pm), which confirmed the isotypy of the later lanthanoid sulfide iodides with the structure of FeOCl. On the basis of the X-ray powder diffraction experiments all prepared compounds could be indexed in a primitive orthorhombic unit cell. An analysis of the determined lattice parameters and cell volumes resulted in the typical lanthanoid contraction for compounds within the row of the 4f elements. The magnetochemical studies led to the expected effective magnetic moments for trivalent lanthanoid cations without showing any magnetic ordering phenomenon. [ABSTRACT FROM AUTHOR]

Electronic structure calculations in the framework of density functional theory are based on complex numerical codes which are used in a multitude of applications. Frequently, existing experimental information is used as a gauge for the reliability of such codes. However, their results depend both on the chosen exchange-correlation energy functional and on the specific numerical implementation of the Kohn-Sham equations. The only way to disentangle these two items is a direct comparison of two or more electronic structure codes. Here, we address the achievable numerical accuracy and numerical precision in the total energy computation of the two all-electron density-functional codes Wien2k and FPLO. Both codes are based on almost independent numerical implementations and largely differ in the representation of the Bloch wave function. Thus, it is a highly encouraging result that the total energy data obtained with both codes agree within less than 10 − 6 . We here relate the term numerical accuracy to the value of the total energy E, while the term numerical precision is related to the numerical noise of E as observed in total energy derivatives. We find that Wien2k achieves a slightly higher accuracy than FPLO at the price of a larger numerical effort. Further, we demonstrate that the FPLO code shows somewhat higher precision, i.e., less numerical noise in E than Wien2k, which is useful for the evaluation of physical properties based on derivatives of E. [ABSTRACT FROM AUTHOR]