Related papers: First-principles determined charge and orbital int…
Charge ordering in the low-temperature triclinic structure of titanium oxide (Ti4O7) is investigated using the local density approximation (LDA)+U method. Although the total 3d charge separation is rather small, an orbital order parameter…
We study theoretically the effects of f-d magnetic exchange interaction in the R$_2$Ir$_2$O$_7$ pyrochlore iridates. The R$^{3+}$ f-electrons form localized magnetic doublets due to the crystal field environment, while the Ir$^{4+}$ d-…
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…
Phase transition and critical properties of Ising-like spin-orbital interacting systems in 2-dimensional triangular lattice are investigated. We first show that the ground state of the system is a composite spin-orbital ferro-ordered phase.…
We study from \textit{ab~initio} density functional theory calculations the structural and magnetic properties of the crystal KCoF$_3$. We found that the experimentally reported cubic to tetragonal phase transition is due to an electronic…
The exchange-driven contribution to the magnetoelectric susceptibility $\hat\alpha$ is formulated using a microscopic model Hamiltonian coupling the spin degrees of freedom to lattice displacements and electric field, which may be…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…
Magnetic rare-earth orthoferrites $R$FeO$_3$ host a variety of functional properties from multiferroicity and strong magnetostriction, to spin-reorientation transitions and ultrafast light-driven manipulation of magnetism, which can be…
We study the magnetic ordering transition for a system of harmonically trapped ultracold fermions with repulsive interactions in a cubic optical lattice, within a real-space extension of dynamical mean-field theory (DMFT). Using a quantum…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We develop a microscopic theory of multipole interactions and orderings in 5$d^2$ transition metal ion compounds. In a cubic environment, the ground state of 5$d^2$ ions is a non-Kramers $E_g$ doublet, which is nonmagnetic but hosts…
We study the classical Heisenberg model for spins on a pyrochlore lattice interacting via long range dipole-dipole forces and nearest neighbor exchange. Antiferromagnetic exchange alone is known not to induce ordering in this system. We…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
Magnetic and other unconventional electronic orders are discussed for heavy electrons. In addition to the ordinary Kondo lattice, we consider non-Kramers systems taking the two-channel Kondo lattice, and another lattice that consists of a…
We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our…
The electronic structures of the cubic and tetragonal $\mathrm{MnV}_2\mathrm{O}_4$ have been studied by using hybrid-exchange density functional theory. The computed electronic structure of the tetragonal phase shows an anti-ferro orbital…
We investigated the series of temperature and field-driven transitions in LuFe$_2$O$_4$ by optical and M\"{o}ssbauer spectroscopies, magnetization, and x-ray scattering in order to understand the interplay between charge, structure, and…
We study the magnetic orbital response of a system of N interacting electrons confined in a two-dimensional geometry and subjected to a perpendicular magnetic field in the finite temperature Hartree-Fock approximation. The electron-electron…
The exchange interactions in insulators depend on the orbital state of magnetic ions, obeying certain phenomenological principles, known as Goodenough-Kanamori-Anderson rules. Particularly, the ferro order of alike orbitals tends to…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…