Related papers: Multi-Orbital Molecular Compound (TTM-TTP)I_3: Eff…

From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…

Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the…

Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…

Li2Pd3B is known to be superconducting, while the isotypical Li2Pt3B compound is not. Electronic structures of Li2Pd3B and Li2Pt3B have been calculated in order to obtain an insight into this surprising difference, through an analysis of…

Electronic states of single-component molecular metals M(tmdt)2 (M = Ni, Au) are studied theoretically. We construct an effective three-band Hubbard model for each material by numerical fitting to first-principles band calculations, while…

We perform a first principles band calculation for a group of quasi-two-dimensional organic conductors \beta-(BDA-TTP)2MF6 (M=P, As, Sb, Ta). The ab-initio calculation shows that the density of states (DOS) is correlated with the band width…

We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides $MX_2$ ($M$=Mo, W; $X$=S, Se, Te). As the conduction and valence band edges are predominantly…

The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…

We study the electronic band-structure and transport properties of a CuO2-plane within the three-band Hubbard model. The Dynamical Mean-Field Theory (DMFT) is used to solve the many particle problem. The calculations show that the optical…

As a prototypical Mott insulator with ferromagnetic ordering, YTiO3 (YTO) is of great interest in the study of strong electron correlation effects and orbital ordering. Here we report the first molecular beam epitaxy (MBE) growth of YTO…

We present a robust tight-binding description, based on the Slater-Koster formalism, of the band structure of H$_3$S in the {\em Im}$\bar{3}${\em m} structure, stable in the range of pressure $P = 180-220$ GPa. We show that the interatomic…

Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…

In recent years, the investigation of novel materials for various technological applications has gained much importance in materials science research. Tri-molybdenum phosphide (Mo3P), a promising transition metal phosphide (TMP), has…

The dynamical mean-field theory together with the non-crossing approximation is used to set up a novel scheme to study the electronic structure of strongly correlated electron systems. The non-interacting band structure is obtained from a…

The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…

We present a theory for charge and heat transport parallel to the interfaces of a multilayer (ML) in which the interfacing gives rise the redistribution of the electronic charges. The ensuing electrical field couples self-consistently to…

We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…

We have performed systematic tight-binding (TB) analyses of the angle-resolved photoemission spectroscopy (ARPES) spectra of transition-metal (TM) oxides A$M$O$_3$ ($M=$ Ti, V, Mn, and Fe) with the perovskite-type structure and compared the…

We investigate a theoretical model applicable to molecular conductors, such as TTP and $M(dmit)_2$ salts [M=Ni, Pd, Pt], whose charge carriers orig inate from two kinds of molecular orbitals. The model Hamiltonian consists of two…

We develop the multi-scale ab-initio scheme for correlated electrons (MACE) for transitionmetal-oxide heterostructures, and determine the parameters of the low-energy effective model. By separating Ti t2g bands near the Fermi level from the…