Related papers: Electronic Hamiltonian for Transition Metal Oxide …
We investigated metal-insulator transitions for double layer two-dimensional electron hole systems in transition metal dicalcogenides (TMDC) stacked on opposite sides of thin layers of boron nitride (BN). The interparticle interaction is…
We propose a canonical tranformation approach to the effective interaction $W_{eff}$ between two holes, based on the three-band Hubbard model but ready to include extra interactions as well. An effective two-body Hamiltonian can in…
Based on the refined crystal structure comprised of columns of 3*4 planar blocks of NbO6 octahedra and first principles electronic structure methods, we find that orthorhombic (o)-Nb$_{12}$O$_{29}$ introduces a new class of transition metal…
The properties and mechanism of the magnetic phase transition of the perovskite-type Ti oxides, which is driven by the Ti-O-Ti bond angle distortion, are studied theoretically by using the effective spin and pseudospin Hamiltonian with…
We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…
Hybrid or metal organic framework (MOF) perovskites of general composition, ABX$_3$, are known to show interesting properties which can lead to variety of technological applications. Our first principles study shows they are also potential…
Topological band insulators which are dynamically generated by electron-electron interactions have been the- oretically proposed in two and three dimensional lattice models. We present evidence that the two-dimensional version can be…
The valence flat bands in transition metal dichalcogenide (TMD) heterobilayers are shown to exhibit strong intralayer spin-orbit coupling. This is reflected in a simple tight-binding model with spin-dependent complex hoppings based on the…
In the paper a possibility of metallic ferromagnetic state realization in a generalized Hubbard model with more complete accounting of electron-electron interactions, in particular, the correlated hopping and exchange interaction integrals…
Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods…
Spin and charge fluctuations at vicinity of metal-to-Mott insulator transitions are studied in an organic solid with molecular dimers. The extended Hubbard model taking account of the internal electronic degree of freedom in a molecular…
In the present paper metal-insulator transition is studied in a generalized Hubbard model with correlated hopping at half-filling and zero temperature. Single-particle Green function and energy spectrum of electron system are calculated.…
Based on an attractive $U$ Hubbard model on a lattice with up to second neighbor hopping we derive an effective Hamiltonian for phase fluctuations. The superconducting gap is assumed to have s-wave symmetry. The effective Hamiltonian we…
In response to the experimental discovery of double perovskite Ru- base material, The magnetic and electronic properties of the double exchange mechanism are studied theoretically. The electron band structure and the spin wave spectrum…
Microscopic models of electronic subsystems with orbital degeneracy of energy states and non-diagonal matrix elements of electron interactions (correlated hopping) are considered within the configuration-operator approach. Equations for…
Strong electron correlations lie at the origin of transformative phenomena such as colossal magneto-resistance and high-temperature superconductivity. Already near room temperature, doped copper oxide materials display remarkable features…
The phase diagram of the Kondo lattice Hamiltonian with ferromagnetic Hund's coupling in the limit where the spin of the localized $t_{2g}$ electrons is classical is analyzed in one dimension as a function of temperature, electronic…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
Inspired by recent experiments on 3He films between one and two atoms thick, we consider a bilayer Hubbard model on a triangular lattice. Our results are obtained in the framework of a cluster dynamical mean-field calculation with a quantum…
We argue that ferromagnetic transition metal nanoparticles with fewer than approximately 100 atoms can be described by an effective Hamiltonian with a single giant spin degree of freedom. The total spin $S$ of the effective Hamiltonian is…