Related papers: Tight-binding model: correction of the d-band appr…
Various auxiliary-particle approaches to treat electron correlations in many-electron models are analyzed. Applications to copper-oxide layered systems are discussed. The ground-state magnetic phase diagrams are considered within the…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…
The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…
We introduced the inter-site electron-electron correlation to the Hubbard III approximation. This correlation was excluded in the Hubbard III approximation and also in the equivalent coherent potential approximation. Including it brings two…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
Iron-based superconductors offer an ideal platform for studying topological superconductivity and Majorana fermions. In this paper, we carry out a comprehensive study of the band topology and topological surface states of a number of…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
It is shown that a structural transition in a metal is associated with the opening of the energy pseudogap in the electronic spectrum in a low-temperature phase below the transition temperature. A relation between the magnitude of the…
We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…
A simplified tight-binding description of the electronic structure is often necessary for complex studies of surfaces of transition metal compounds. This requires a self-consistent parametrization of the charge redistribution, which is not…
In this paper we present a paradigmatic tight-binding model for single-layer as well as for multi-layered semiconducting MoS$_2$ and similar transition metal dichalcogenides. We show that the electronic properties of multilayer systems can…
Using the Density Matrix Renormalization Group, we study metallic ferromagnetism in a one-dimensional copper-oxide model which contains one oxygen p-orbital and one copper d-orbital. The parameters for the d-p model can be chosen so that it…
A tight binding model for scanning tunneling microscopy images of a molecule adsorbed on a metal surface is described. The model is similar in spirit to that used to analyze conduction along molecular wires connecting two metal leads and…
We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the $\pi$-orbitals of the sp$^2$-hybridized carbon atoms and reproduces the two highest valence bands. By…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
In our recent works, we used a nearest-neighbor broken bond (NNBB) model to fit the surface energy of Pt, Pd, and Au surfaces [Adv. Theory Simul. 1800127 (2018)]. It was verified that this model could describe the surface energies of above…
The goal of this paper is to relate the capacitance matrix formalism to the tight-binding approximation. By doing so, we open the way to the use of mathematical techniques and tools from condensed matter theory in the mathematical and…
The book includes all main physical properties of d- and f-transition-metal systems and corresponding theoretical concepts. Especial attention is paid to the theory of magnetism and transport phenomena. Some examples of non-traditional…
A new two-pole approximation, which allows to describe the transition from an insulating state to a metallic one at increase of bandwidth, and also the observable in some compounds transition from a metalic state to an insulating one with…