相关论文: Effective Hamiltonian for transition-metal compoun…

By this we extend our work of the year 1992 devoted to calculating the intrashell excitations in the d-shells of coordination compounds of the first transition metal row, which resulted in the Effective Hamiltonian Crystal Field (EHCF)…

The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…

We investigate the electronic states of the CoO_2 plane in the layered cobalt oxides Na_{0.5}CoO_{2} using the realistic 11 band d-p model on a two-dimensional triangular lattice. Effects of the Coulomb interaction on a Co site: the intra-…

Based on the metastable electron-pair energy band in a two-dimensional (2D) periodic potential obtained previously by Hai and Castelano [J. Phys.: Condens. Matter 26, 115502 (2014)], we present in this work a Hamiltonian of many electrons…

A highly efficient semi-empirical Hamiltonian has been developed and applied to model the compact boron clusters with the intermediate size. The Hamiltonian, in addition to the inclusion of the environment-dependent interactions and…

We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…

Engineered $Na_{0.75}CoO_2$ is considered a prime candidate to achieve high-efficiency thermoelectric systems to regenerate electricity from waste heat. In this work, three elements with outmost electronic configurations, (1) an open d…

Motivated by recent neutron and x-ray observations in V$_2$O$_3$, we derive the effective Hamiltonian in the strong coupling limit of an Hubbard model with three degenerate t_{2g} states containing two electrons coupled to spin S = 1, and…

We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations and construct maximally localized Wannier functions for…

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…

Starting from a multiband Hamiltonian containing the relevant Ni and O orbitals, we derive an effective Hamiltonian $H_{eff}$ for the low energy physics of doped Y$_{2}$BaNiO$_{5}.$ For hole doping, $H_{eff}$ describes O fermions…

Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…

The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…

High-Tc superconductivity with possible $T_{c}\approx 80K$ has been reported in the single crystal of $\text{La}_{3}\text{Ni}_{2}\text{O}_{7}$ under high pressure. Based on the electronic structure given from the density functional theory…

Motivated by recent work on Heisenberg antiferromagnetic spin systems on various lattices made up of triangles, we examine the low-energy properties of a chain of antiferromagnetically coupled triangles of half-odd-integer spins. We derive…

Transition metal compounds with the $(t_{2g})^4$ electronic configuration are expected to be nonmagnetic atomic singlets both in the weakly interacting regime due to spin-orbit coupling, as well as in the Coulomb dominated regime with…

The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows for an optically active material within the group-IV semiconductor family with various potential technological applications. However, there remain…

Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…

In recent years, low-dimensional materials with tetragonal $P4/nmm$ (orthorhombic $Pnma$) space group having square-net (chain-like) substructure of $p$-block elements have been studied extensively. By using a first-principles calculation…

Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…