相关论文: Na4IrO4: Square-Planar Coordination of a Transitio…

The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…

Increasingly, nanoscale phase coexistence and hidden broken symmetry states are being found in the vicinity of metal-insulator transitions (MIT), for example, in high temperature superconductors, heavy fermion and colossal magnetoresistive…

The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4 and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S =…

The electronic state in a CoO_2 plane of the layered cobalt oxides Na_{x}CoO_2 is investigated by using the 11 band d-p model on a two-dimensional triangular lattice, where the tight-binding parameters are determined so as to fit the LDA…

We have investigated the electronic structure of the high oxidation state material YCrO$_4$ within the framework of the Zaanen-Sawatzky-Allen phase diagram. While Cr$^{4+}$-based compounds like SrCrO$_3$/CaCrO$_3$ and CrO$_2$ can be…

The synthesis, structure, and elementary magnetic and electronic properties are reported for layered compounds of the type Na3-xMIr2O6 and Na3-xM2IrO6, where M is a transition metal from the 3d series (M=Zn, Cu, Ni, Co, Fe and Mn). The…

The phase diagram of Ca$_{2-x}$Sr$_x$RuO$_4$ has been studied by neutron diffraction on powder and single-crystalline samples. The experiments reveal antiferromagnetic order and structural distortions characterized by tilts and rotations of…

Evolution of composite spin-orbital order and coupled spin-orbital excitations is studied in a variety of $d^4$ systems with $n$=$4$ electrons in the $t_{2g}$ orbital sector using the generalised self-consistent + fluctuations approach for…

We investigate the interplay between Coulomb driven orbital order and octahedral distortions in strongly correlated Mott insulators due to orbital dilution, i.e., doping by metal ions without an orbital degree of freedom. In particular, we…

Compositionally tunable vanadium oxyhydrides Sr2VO4-xHx (x = 0 - 1) without considerable anion vacancy were synthesized by high-pressure solid state reaction. The crystal structures and their properties were characterized by powder neutron…

On the example of TiO$_4$ layer (such as realized in Sr$_2$TiO$_4$) we study electronic structure of multi-band $d-p$ models describing transition metal perovskites. In agreement with the experiment, the studied system is predicted to be a…

We describe a simple scheme to construct a low-energy effective Hamiltonian H_eff for highly correlated systems containing non-metals like O, P or As (O in what follows) and a transition-metal (M) as the active part in the electronic…

We present a detailed study of the electronic and magnetic interactions of Ba2CoO4, structurally very uncommon because of the isolated CoO4 distorted tetrahedral coordination. We show the presence of Co(d)-O(p) hybridized states…

Combining first-principles calculations with a technique for many-body problems, we investigate properties of the transition metal oxide ${\rm Sr_{2}VO_{4}}$ from the microscopic point of view. By using the local density approximation…

The dimensionality of the electronic and magnetic structure of a given material is generally predetermined by its crystal structure. Here, using elastic and inelastic neutron scattering combined with magnetization measurements, we find…

I study the experimentally observed metal-to-metal structural phase transition in NaTiO$_2$ using density functional calculations. I do not find the previously proposed low-temperature structure energetically favorable with respect to the…

Iridium oxides (iridates) provide a good platform to study the delicate interplay between spin-orbit coupling (SOC) interactions, electron correlation effects, Hund's coupling and lattice degree of freedom. However, overwhelming…

Using realistic low-energy model with parameters derived from the first-principles electronic structure calculation, we address the origin of the quasi-one-dimensional behavior in orthorhombic NaV$_2$O$_4$, consisting of the double chains…

We have investigated the electronic structure of Sr2IrO4 using core level resonant inelastic x-ray scattering. The experimental spectra can be well reproduced using ab initio density functional theory based multiplet ligand field theory…

The electronic structure of Sr0.35CoO2, structurally analogous to the layered NaxCoO2, has been evaluated using the local spin density approximation (LSDA). We find that evident c-dispersions appear in both the e'g and a1g Co-derived bands,…