Related papers: Band structure and electron-phonon coupling in H$_…

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…

We propose an accurate tight-binding parametrization for the band structure of MoS$_2$ monolayers near the main energy gap. We introduce a generic and straightforward derivation for the band energies equations that could be employed for…

Van Hove singularities (VHss) in the vicinity of the Fermi energy often play a dramatic role in the physics of strongly correlated electron materials. The divergence of the density of states generated by VHss can trigger the emergence of…

Machine-learned multi-orbital tight-binding (MMTB) Hamiltonian models have been developed to describe the electronic characteristics of intermetallic compounds $\rm Mg_2Si, Mg_2Ge, Mg_2Sn$, and $\rm Mg_2Pb$ subject to strain. The MMTB…

Starting from a tight-binding model on the kagome lattice near the van Hove filling, the superconducting (SC) properties are investigated self-consistently using the Bogoliubov-de Gennes equation with the consideration of the inequivalent…

We explore superconductivity in strongly interacting electrons on a decorated honeycomb lattice (DHL). An easy-plane ferromagnetic interaction arises from spin-orbit coupling in the Mott insulating phase, which favors a triplet resonance…

Recent experiments have shown that the phase diagrams of the kagome superconductors $A\mathrm{V}_3\mathrm{Sb}_5$ are strongly impacted by changes in the $c$-axis lattice parameter. Here, we show that $c$-axis deformations impact primarily…

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…

In the framework of the tight binding approximation, we study a non-interacting model on the three-component dice lattice with real nearest-neighbor and complex next-nearest-neighbor hopping subjected to $\Lambda$- or V-type sublattice…

The electronic structure, Fermi surface and elastic properties of the iso-structural and iso-electronic LaSn$_3$ and YSn$_3$ intermetallic compounds are studied under pressure within the framework of density functional theory including…

Motivated by recent experiments demonstrating the creation of atomically sharp interfaces between hexagonal sapphire and cubic SrTiO$_3$ with finite twist, we here develop and study a general electronic band theory for this novel class of…

We investigate the dynamical superlattice correlation in the two-dimensional three-band Hubbard model on the basis of the unrestricted fluctuation exchange approximation. We calculate the one-particle spectral function, the spin correlation…

Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…

Complex chalcogenides in the $M$PS$_3$ family of materials ($M$ = Mn, Fe, Co, and Ni) display remarkably different phase progressions depending upon the metal center orbital filling, character of the P-P linkage, and size of the van der…

We report on the occurrence of knotted metallic band structures as stable topological phases in non-Hermitian (NH) systems. These knotted NH metals are characterized by open Fermi surfaces, known in mathematics as Seifert surfaces, that are…

Electronic structures of a superconductor without inversion symmetry, LaPdSi3, and its non-superconducting counterpart, LaPdGe3, have been calculated employing the full-potential local-orbital method within the density functional theory.…

We present studies of an effective model which is a simple generalization of the standard model of a local pair superconductor with on-site pairing (i.e., the model of hard core bosons on a lattice) to the case of finite pair binding…

We report the appearance of multiple numbers of completely flat band states in an extended Lieb lattice model in two dimensions with five atomic sites per unit cell. We also show that this edge-centered square lattice can host intriguing…

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…

We report muon spin rotation (${\mu}$SR) experiments together with first-principles calculations on microscopic properties of superconductivity in the kagome superconductor LaRu$_3$Si$_2$ with $T_{\rm c}$ ${\simeq}$ 7K. We find that the…