相关论文: A high Neel temperature 5$d$ oxide: NaOsO$_3$

The microscopic origin of the high Neel temperature (T_N) observed experimentally in SrTcO_3 has been examined using a combination of ab-initio electronic structure calculations and mean-field solutions of a multiband Hubbard model. The…

The evolution of the magnetic ordering temperature of the 4d3 perovskites RTcO3 (R=Ca,Sr,Ba) and its relation with its electronic and structural properties has been studied by means of hybrid density functional theory and Monte Carlo…

Using fully self-consistent thermal broken-symmetry GW we construct effective magnetic Heisenberg Hamiltonians for a series of transition metal oxides (NiO, CoO, FeO, MnO), capturing a rigorous but condensed description of the magnetic…

We investigate the origin of the high Neel temperature recently found in Tc perovskites. The electronic structure in the magnetic state of SrTcO3 and its 3d analogue SrMnO3 is calculated within a framework combining band-structure and…

The quest for room-temperature nanoscale magnets remains a central challenge, driven by their promising applications in quantum technologies. Layered $4d$ and $5d$ transition metal oxides with high magnetic ordering temperatures offer…

We clarify the origin of the strikingly different spectroscopic properties of the chemically similar compounds NaOsO$_3$ and LiOsO$_3$. Our first-principle many-body analysis demonstrates that the highly sensitive physics of these two…

The thermodynamics of the antiferromagnetic ordering transition in NiO and the photoelectron spectra in the antiferromagnetic phase are studied by the Variational Cluster Approximation. Using realistic Racah parameters to describe the…

5d transition metal oxides offer new opportunities to test our understanding of the interplay of correlation effects and spin-orbit interactions in materials in the absence of a single dominant interaction. The subtle balance between…

Despite similar chemical compositions, LiOsO$_3$ and NaOsO$_3$ exhibit remarkably distinct structural, electronic, magnetic, and spectroscopic properties. At low temperature, LiOsO$_3$ is a polar bad metal with a rhombohedral $R3c$…

We synthesized a series of GdFe$_{1-x}$Co$_x$AsO polycrystalline samples ($0 \leq x \leq 1$) by using a solid state reaction method and present a systematic study on the physical properties by means of electrical resistivity $\rho(T)$,…

The temperature dependence of the excitation spectrum in NaOsO$_{\text{3}}$ through its metal-to-insulator transition (MIT) at 410 K has been investigated using resonant inelastic X-ray scattering (RIXS) at the Os L$_{\text{3}}$ edge. High…

The structural and magnetic effects of non-magnetic vanadium (V) doping in helimagnetic SrFeO$_{3-\delta}$ (SFO) are investigated, focusing on up to 3% substitution at the Fe site. Structural analysis from X-ray diffraction (XRD) and Raman…

We study the Neel temperature of quasi one-dimensional S=1/2 antiferromagnets containing non-magnetic impurities. We first consider the temperature dependence of the staggered susceptibility of finite chains with open boundary conditions,…

The magnetic groundstate of RuO$_2$ remains controversial, with experimental evidence for a nonmagnetic groundstate of ideal bulk material and indications of a magnetic state in strained thin films. Here, I investigate the N\'eel…

We have carried out dc magnetization (M), heat-capacity (C) and dielectric studies down to 2K for the compound GdCrTiO5, crystallizing in orthorhombic Pbam structure, in which well-known multiferroics RMn2O5 (R= Rare-earths) form. The…

The effect of the Fe-Ga ratio on the magnetic and electric properties of the multiferroic Ga2-xFexO3 compound has been studied in order to determine the composition range exhibiting magnetic and electric orders coexistence and their…

We investigate the 5d transition metal oxide BaOsO$_3$ within a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT), using a matrix-product-state impurity solver. BaOsO$_3$ has 4 electrons in the t$_{2g}$…

Several M3 TeO6 (M = Mn, Co, Ni, Cu) oxides order antiferromagnetically at low temperatures (near or below 60 K), while displaying interesting dielectric properties at high temperatures (ferroelectricity below 1000 K in M = Ni case). We…

The 5d-electron based BaIrO3 is a nonmetallic weak ferromagnet with a Curie temperature at Tc=175 K. Its largely extended orbitals generate strong electron-lattice coupling, and magnetism and electronic structure are thus critically linked…

We studied structural, electronic and magnetic properties of a cubic perovskite BaFeO$_{3-\delta}$ ($0 \le \delta \le 0.5$) within the density functional theory using a generalized gradient approximation and a GGA+U method. According to our…