Related papers: Band structure and electron-phonon coupling in H$_…
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…
By means of first-principles calculations we study the structural and electronic properties of a superlattice made of Sr2RuO4 and Sr3Ru2O7 ruthenate oxides. Due to the symmetry mismatch of the two systems a significant structural…
Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first principles calculations based on the density functional theory…
Correlated electron systems with topological flat bands show great promise in exploring exotic quantum phenomena. However, such crystalline materials remain rare. Here we report the discovery of a novel material, Cs$_3$V$_9$Te$_{13}$, which…
Square-octagon lattice underlies the description of a family of two-dimensional materials such as tetragraphene. In the present paper we show that the tight-binding model of square-octagon lattice contains both conventional and high-order…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
The generic band structure of high-T$_C$ copper oxides is simulated by the nearly free-electron model (NFE) in two dimensions (2-D) with parameters from band calculations. Interaction between phonons and spin waves will cause potential…
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…
This article is a review o over theory of superconductivity, which is constructed for systems with two overlapping energy bands at the Fermi surface and with arbitrary charge carrier density.There is taken into account all possible kinds of…
Searching for unconventional Cooper pairing states has been at the heart of superconductivity research since the discovery of BCS superconductors. In particular, spin-triplet odd-parity pairing states were recently revisited due to the…
Superconductivity in alkali-intercalated iron selenide, with T_c's of 30K and above, may have a different origin than that of the other Fe-based superconductors, since it appears that the Fermi surface does not have any holelike sheets…
We consider a generalized Hubbard model with on-site and nearest-neighbour repulsions U and V respectively, and nearest-neighbour hopping for spin up (down) which depends on the total occupation n_b of spin down (up) electrons on both sites…
A study of the quasi-particle excitations and spin fluctuations in the one-band Hubbard-model on the triangular lattice with nearest- and next-nearest-neighbor hopping is presented. Using the fluctuation-exchange-approximation (FLEX)…
High-temperature superconductivity (HTSC) remains one of the most challenging and fascinating mysteries in condensed matter physics. Recently, superconductivity with transition temperature exceeding liquid-nitrogen temperature is discovered…
We study the correlated electronic structure of single-layer iridates based on structurally-undistorted Ba$_2$IrO$_4$. Starting from the first-principles band structure, the interplay between local Coulomb interactions and spin-orbit…
We study the electronic structure of the ladder compounds (SrCa)CuO 14-24-41 and SrCuO 123. LDA calculations for both give similar Cu 3d-bands near the Fermi energy. The hopping parameters estimated by fitting LDA energy bands show a strong…
The multiple scattering-based theory of Gaspari and Gyorffy for the electron-ion matrix element in close packed metals is applied to Im-3m H3S, which has been predicted by Duan {\it et al.} and Bernstein {\it et al} to be the stable phase…
The electronic properties of monolayer tin dulsulphide (ML-SnS2), a recently synthesized metal dichalcogenide, are studied by a combination of first-principles calculations and tight-binding (TB) approximation. An effective lattice…
We present a symmetry-based calculation of the electronic structure of a compound semiconductor quantum dot (QD) in the sp^3s* tight-binding model including the spin-orbit interaction. The Hamiltonian matrix is diagonalized exactly for CdTe…
Motivated by the growing interest in band structures featuring higher-order Van Hove singularities (HOVHS), we investigate a spinless fermion kagome system characterized by nearest-neighbor (NN) and next-nearest-neighbor (NNN) hopping…