Related papers: Successive Phase Transitions in Na_{0.5}CoO_{2} ba…
Motivated by the unveiled complexity of nonmagnetic insulating behavior in pentavalent post-perovskite NaIrO$_3$, we have studied its electronic structure and phase diagram in the plane of Coulomb repulsive interaction and spin-orbit…
We present lattice-gas modeling of the steady-state behavior in CO oxidation on the facets of nanoscale metal clusters, with coupling via inter-facet CO diffusion. The model incorporates the key aspects of reaction process, such as rapid CO…
We study the spin-1/2 Heisenberg model in a lattice that interpolates between the triangular and the kagome lattices. The exchange interaction along the bonds of the kagome lattice is J, and the one along the bonds connecting kagome and…
Metal insulator transitions driven by local Coulomb interactions are among the most fascinating phenomena in condensed matter physics. They occur in a large variety of transition metal compounds. Most of these strongly correlated materials…
Vanadium oxides have been highly attractive for over half a century since the discovery of the metal insulator transition near room temperatures. Here NaxVO2 is studied through a systematic comparison with other layered sodium metal oxides…
We discuss the triple-$\vec{q}^X$ structures for the ordered cubic phase of NpO$_2$, which are $Pn{\bar 3}m$ and $Pa{\bar 3}$. A special care should be taken to discriminate between these two cases. We analyze the relevant structure-factor…
Self-organization of charged particles on a 2D lattice, subject to an anisotropic Jahn-Teller-type interaction and 3D Coulomb repulsion is investigated. In the mean-field approximation without Coulomb interaction, the system displays a…
The peculiar field-dependent magnetism of Na0.82CoO2 has been investigated through an analysis of its DC and AC spin susceptibilities. To account for the easily activated narrow b2g-a1g gap of the crystal field for Co in the cobalt oxide…
First-principles calculations and simulations are conducted to clarify the nonmagnetic insulating ground state of the honeycomb lattice compound Na2RuO3 with 4d^4 electronic configuration and explore the evolutions of crystal structure 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 used ab-initio quantum chemical methods, treating explicitly the strong correlation effects within the cobalt 3d shell, as well as the screening effects on the effective integrals, for accurately determining on-site and nearest-neighbor…
An exact-diagonalization technique on small clusters is used to calculate the dynamical density correlation functions of the dimerized t-J chain and coupled anisotropic t-J ladders (trellis lattice) at quarter filling, i.e., the systems…
The layered cobaltate CaCoO$_2$ exhibits a unique herringbone-like structure. Serving as a potential prototype for a new class of complex lattice patterns, we study the properties of CaCoO$_2$ using X-ray absorption spectroscopy (XAS) and…
Coulomb interactions among charge carriers that occupy an electronic flat band have a profound impact on the macroscopic properties of materials. At sufficient strength, these interactions can give rise to captivating phenomena such as…
We investigate the quantum phase transitions in strongly correlated electronic systems at $T=0^0K$ by the example of the 2D Hubbard model. The model for numerical calculations were formalized in terms of the integral equations previously…
Motivated by the earlier experimental results and \textit{ab initio} studies on the electronic structure of layered ruthenates (Sr$_2$RuO$_4$ and Ca$_2$RuO$_4$) we introduce and investigate the multiband $d-p$ charge transfer model…
We construct a lattice model for a cubic Kondo insulator consisting of one spin-degenerate $d$ and $f$ orbital at each lattice site. The odd-parity hybridization between the two orbitals permits us to obtain various trivial and topological…
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
We have considered the model of the phase transition of the second order for the Coulomb frustrated 2D charged system. The coupling of the order parameter with the charge was considered as the local temperature. We have found that in such…
The ground-state phase diagrams of the three-orbital t2g Hubbard model are studied using a Hartree-Fock approximation. First, a complete set of multipolar order parameters for t2g models defined in terms of the effective total angular…