Related papers: Band structure and electron-phonon coupling in H$_…
We propose a five-band tight-binding model for the Fe-As layers of iron pnictides with the hopping amplitudes calculated within the Slater-Koster framework. The band structure found in DFT, including the orbital content of the bands, is…
We employ a tight-binding parametrization based on the Slater Koster model in order to fit the band structures of single-layer, bilayer and bulk black phosphorus obtained from first-principles calculations. We find that our model, which…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
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…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
We study the tight-binding dispersion of the recently discovered superconductor K2Cr3As3, obtained from Wannier projection of Density Functional Theory (DFT) results. In order to establish quantitatively the actual degree of quasi-one…
The three band structure of the extended Emery model for the copper-oxide layered materials is analyzed for all the values of the effective tight-binding parameters. The model is characterized by the Cu-O site energy splitting, the Cu-O…
The theoretical need to study the properties of the Fe-based high-T_c superconductors with reliable many-body techniques requires us to determine the minimum number of orbital degrees of freedom that will capture the physics of these…
The kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Cs, Rb) have become a fascinating materials platform following the discovery of many novel quantum states due to the interplay between electronic correlation, topology, and geometry. Understanding…
We investigate the electronic properties of MXenes by three bands tight-binding model of \d_{z^2} , \d_{xy} , and \d_{x^2-y^2} orbitals. The three corresponding bands touch each other at high symmetry K point in the case of absence of…
Kagome metals offer a unique platform for investigating robust electron-correlation effects because of their lattice geometry, flat bands and multi-orbital nature. In the cases with active flat bands, recent theoretical studies have pointed…
We study the quantum many-body instabilities of interacting electrons with SU(2)$\times$SU(2) symmetry in spin and orbital degrees of freedom on the triangular lattice near van-Hove filling. Our work is motivated by effective models for the…
The title compound is investigated by specific heat measurements in the normal and superconducting state supplemented by upper critical field transport, susceptibility and magnetization measurements. From a detailed analysis including also…
We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
Motivated by the recent experimental determination of the three-dimensional Fermi surface of overdoped La-based cuprate superconductors [Horio et al., Phys. Rev. Lett. 2018, 121, 077004], we revisit the tight-binding parameterization of…
The band structure of Ca_3PbO, which possesses a three-dimensional massive Dirac electron at the Fermi energy, is investigated in detail. Analysis of the orbital weight distributions on the bands obtained in the first-principles calculation…
Recently, evidences of superconductivity (SC) with onset $T_c$ above the McMillan limit have been detected in the La$_3$Ni$_2$O$_7$ ultrathin film grown on the LaSrAlO$_4$ substrate at ambient pressure. This progress opens a new era in the…
The halide perovskites have truly emerged as efficient optoelectronic materials and show the promise of exhibiting nontrivial topological phases. Since the bandgap is the deterministic factor for these quantum phases, here we present a…
Motivated by the experimental detection of superconductivity in the low-carrier density half-Heusler compound YPtBi, we study the pairing instabilities of three-dimensional strongly spin-orbit coupled semimetals with a quadratic band…