Related papers: First-principles determined charge and orbital int…
The collective behavior of correlated electrons in the VO$_2-$interface layer of LaVO$_3$/SrTiO$_3$ heterostructure is studied within a quarter-filled $t_{2g}$-orbital Hubbard model on a square lattice. We argue that the ground state is…
A three-orbital itinerant-electron model involving d_{xz}, d_{yz} and d_{xy} Fe 3d orbitals is proposed for iron pnictides towards understanding the (\pi,0) ordered magnetism and magnetic excitations in these materials. It is shown that…
Within the framework of the $s$-$d(f)$ exchange model in the mean-field approximation for square, simple cubic, body-centered and face-centered cubic lattices, the formation of a ferromagnetic, spiral, and commensurate antiferromagnetic…
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 study a system of electrons interacting through long--range Coulomb forces on a one--dimensional lattice, by means of a variational ansatz which is the strong--coupling counterpart of the Gutzwiller wave function. Our aim is to describe…
We discuss a new mechanism of orbital ordering, which in charge transfer insulators is more important than the usual exchange interactions and which can make the very type of the ground state of a charge transfer insulator, i.e. its orbital…
With current research efforts shifting towards the 4$d$ and 5$d$ transition metal oxides, understanding the evolution of the electronic and magnetic structure as one moves away from 3$d$ materials is of critical importance. Here we perform…
We have used a many-body model Hamiltonian to study the nature of the magnetic ground state of hetero-binuclear complexes involving rare-earth and copper ions. We have taken into account all diagonal repulsions involving the rare-earth 4f…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…
The interaction of water with Fe$_3$O$_4$(001) is studied by density functional theory (DFT) calculations including an on-site Coulomb term. For isolated molecules dissociative adsorption is strongly promoted at surface defect sites, while…
While the formal valence and charge state concepts have been tremendously important in materials physics and chemistry, their very loose connection to actual charge leads to uncertainties in modeling behavior and interpreting data. We point…
We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…
Geometrical frustration of the Fe ions in LuFe2O4 leads to intricate charge and magnetic order and a strong magnetoelectric coupling. Using resonant x-ray diffraction at the Fe K edge, the anomalous scattering factors of both Fe sites are…
We consider low-energy nucleons at next-to-next-to-leading order in lattice chiral effective field theory. Three-body interactions first appear at this order, and we discuss several methods for determining three-body interaction…
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…
Rich properties of systems with strongly correlated electrons, such as transition metal oxides, is largely connected with an interplay of different degrees of freedom in them: charge, spin, orbital ones, as well as crystal lattice. Specific…
A multi-orbital model for a CoO_2-layer in Na_xCoO_2 is derived. In this model the kinetic energy for the degenerate t_2g-orbitals is given by indirect hopping over oxygen, leading naturally to the concept of four inter-penetrating Kagome…
We study the competition between long-range and short-range interactions among holes within the spin density wave picture of layered transition metal oxides. We focus on the problem of charge ordering and the charge phase diagram. We show…