Related papers: Charge transfer model for the electronic structure…
At 750K, LaMnO_3 has a cooperative Jahn-Teller (JT) distortion, with Mn atoms in distorted oxygen octahedra. This lifts the degeneracy of the singly-occupied $e_g$ orbitals of the Mn$^{3+}$ ions, which then become orbitally ordered. We use…
We start from an effective Hamiltonian for Ru ions in a square lattice, which includes the on-site interactions between t_2g orbitals derived from Coulomb repulsion, and a tetragonal crystal-field splitting. Using perturbation theory in the…
A systematic study of electronic structure and band gap states is conducted to analyze the mono doping and charge compensated codoping of rutile TiO2 with Rh and Nb, using the DFT+U approach. Doping of rutile TiO2 with Rh atom induces…
Using the multi-band $d-p$ model and unrestricted Hartree-Fock approximation we investigate the electronic structure and spin-orbital order in three-dimensional VO$_3$ lattice. The main aim of this investigation is testing if simple $d-p$…
x dependences of Tc in YBa2Cu3O6+x and Y1-b(Ca)bBa2Cu3O6+x (b=0.1 and b=0.2) have been calculated assuming that the net doping of CuO2 layers is a sum of contributions from CuO chains and from substitution of Y3+ by Ca2+. We applied the…
Lithium-rich complex transition-metal oxides Li$_2$MoO$_3$, Li$_2$RuO$_3$, Li$_3$RuO$_4$, Li$_3$NbO$_4$, Li$_5$FeO$_4$, Li$_5$MnO$_4$ and their derivatives are of interest for high-capacity battery electrodes. Here, we report a…
Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is…
We study the electronic structure of electron-doped Pr$_{1.3-x}$La$_{0.7}$Ce$_{x}$CuO$_{4}$ (PLCCO ; $T_{c}$ = 27 K, x = 0.1) and hole-doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi2212 ; $T_{c}$ = 90 K) cuprate superconductors using x-ray…
Using a wave packet propagation approach, we find that the resonant charge transfer process of H^- near a Cu(111) surface is strongly influenced by transient hybrid states. These states originate from an ion-induced confinement parallel to…
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…
With density functional theory plus dynamical mean-field theory, we study the influence of Hund's coupling on the nature of electronic correlations in $\mathrm{Sr_2CoO_4}$. Our results suggest strong signatures of Hund's metal physics in…
A semi-quantitative cluster approach is developed to describe the charge transfer (CT) electron-hole excitations in insulating cuprates in a rather wide energy range up to 10- 15 eV. It generalizes the Zhang-Ng (ZN) model of CT excitons by…
Understanding the role of metal and oxygen in the redox process of layered 3d transition metal oxides is crucial to build high density and stable next generation Li-ion batteries. We combine hard X-ray photoelectron spectroscopy and…
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in…
Single layer Pb on top of (111) surfaces of group IV semiconductors hosts charge density wave and superconductivity depending on the coverage and on the substrate. These systems are normally considered to be experimental realizations of…
We have investigated possible spin and charge ordered states in 3d transition-metal oxides with small or negative charge-transfer energy, which can be regarded as self-doped Mott insulators, using Hartree-Fock calculations on d-p-type…
Using a two-dimensional Hubbard Hamiltonian for the three electronic bands crossing the Fermi level in Sr$_2$RuO$_4$ we calculate the band structure and spin susceptibility $\chi({\bf q}, \omega)$ in quantitative agreement with nuclear…
The full monolayer of pentacene adsorbed on rutile TiO$_2$(110) provides an intriguing model to study charge-transfer excitations where the optically excited electrons and holes reside on different sides of the internal interface between…
The possible superconducting states of strontium ruthenate (Sr$_2$RuO$_4$) are organized into irreducible representations of the point group $D_{4h}$, with a special emphasis on nodes occurring within the superconducting gap. Our analysis…
Based on a dipolar-elastic model for oxygen vacancies on rutile (110), we evaluated analytically the overall energy of a periodic array of two vacancies and extracted the interaction parameters from total-energy density functional theory…