Related papers: Charge transfer model for the electronic structure…
We introduce and investigate the multiband $d-p$ model describing a IrO$_4$ layer (such as realized in Ba$_2$IrO$_4$) where all $34$ orbitals per unit cell are partly occupied, i.e., $t_{2g}$ and $e_g$ orbitals at iridium and $2p$ orbitals…
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…
Unraveling the behavior of the electrons in the copper-oxygen planes of cuprate superconductors remains a challenge. Here we examine the electronic charge redistribution among planar copper and oxygen orbitals and the charge gap using the…
We study the electronic excitations near the charge-transfer gap in insulating CuO$_2$ planes, starting from a six-band model which includes $% p_\pi $ and $d_{xy}$ orbitals and Cu-O nearest-neighbor repulsion $U_{pd}$. While the low lying…
A multiband CuO Hubbard model is studied which incorporates long-range (LR) repulsive Coulomb interactions. In the atomic limit, it is shown that a charge-transfer from copper to oxygen ions occurs as the strength of the LR interaction is…
The key role of the orbital degree of freedom to understand the magnetic properties of layered ruthenates is here discussed. In the G-type antiferromagnetic phase of Ca$_2$RuO$_4$, recent X-ray experiments reported the presence of 0.5 hole…
We present a theoretical investigation of resonant charge transfer in low-energy Li$^+$ ions backscattered from a MoS$_2$ surface, focusing on the influence of excited projectile states. Using a time-dependent Anderson model in the…
A paradigmatic case of multi-band Mott physics including spin-orbit and Hund's coupling is realised in Ca$_2$RuO$_4$. Progress in understanding the nature of this Mott insulating phase has been impeded by the lack of knowledge about the…
A promising route to tailoring the electronic properties of quantum materials and devices rests on the idea of orbital engineering in multilayered oxide heterostructures. Here we show that the interplay of interlayer charge imbalance and…
The dependence of the energies and orbital structure of local states in the CuO monolayer on intra- and interatomic Coulomb interactions on copper and oxygen orbitals is studied. The electronic system is described within the eight-band p-d…
We investigate the electronic states of the CoO_2 plane in the layered cobalt oxides Na_{0.5}CoO_{2} using the realistic 11 band d-p model on a two-dimensional triangular lattice. Effects of the Coulomb interaction on a Co site: the intra-…
Transition metal-phtahalocyanine(Pc) compound, TPP[Fe(Pc)(CN)$_2$]$_2$, which is one of molecular conductors of charge transfer type with 3/4-filled conduction band consisting of LUMO of Pc molecules, shows characteristic features in…
We investigate the superconductivity in Sr$_2$RuO$_4$ on the basis of the three-dimensional three-band Hubbard model. We propose a model with Coulomb interactions among the electrons on the nearest-neighbor Ru sites. In our model the…
We use Ru $L_3$-edge (2838.5 eV) resonant inelastic x-ray scattering (RIXS) to quantify the electronic structure of Ca$_2$RuO$_4$, a layered $4d$-electron compound that exhibits a correlation-driven metal-insulator transition and…
A comprehensive theory of superconductivity in Sr$_2$RuO$_4$ must explain experiments that suggest even parity superconducting order and others that suggest broken time reversal symmetry. Completeness further requires that the theory…
We discuss a microscopic mechanism of the spin-tiplet superconductivity in the quasi-two-dimensional ruthenium oxide Sr2RuO4 on the basis of two-dimensional three-band Hubbard model. We solve the linearized Eliashberg equation by taking…
The possibility of "orbitally selective Mott transitions" within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion $U_1$ is insulating and another orbital, to which it is hybridized, with small…
Current theoretical studies of electronic correlations in transition metal oxides typically only account for the local repulsion between d-electrons even if oxygen ligand p-states are an explicit part of the effective Hamiltonian.…
We explore the transition to a charge-disproportionated insulating phase in a five-orbital cubic tight-binding model applicable to transition-metal perovskites with a formal $d^4$ occupation of the transition-metal cation, such as ferrates…
The structural, electronic, and optical properties of twelve multicomponent oxides with layered structure, RAMO$_4$, where R$^{3+}$=In or Sc; A$^{3+}$=Al or Ga; and M$^{2+}$=Ca, Cd, Mg, or Zn, are investigated using first-principles density…