相关论文: BinPo: An open-source code to compute the band str…

In the band theory, first-principles calculations, the tight-binding method and the effective $k\cdot p$ model are usually employed to investigate the electronic structure of condensed matters. The effective $k\cdot p$ model has a compact…

This article provides a comprehensive investigation on the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type PSO structure from a computational perspective. Thus, different functionals in the field…

We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…

The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…

\textit{Ab initio} pseudo-atomic orbital (PAO) Hamiltonians express the electronic structure of a solid in a compact, localized basis that spans the same Hilbert space as a conventional Slater--Koster tight-binding model, thereby providing…

We present the Tight-Binding Studio (TBStudio) software package for calculating tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations…

The software project kdotpy provides a Python application for simulating electronic band structures of semiconductor devices with $\mathbf{k}\cdot\mathbf{p}$ theory on a lattice. The application implements the widely used Kane model,…

The development of advanced materials with high specific energy is crucial for enabling sustainable energy storage solutions, particularly in applications such as lithium-air batteries. Lithium peroxide (Li$_{2}$O$_{2}$) is a key discharge…

The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…

The conducting quasi-two dimensional electron system (q2DES) formed at the interface between LaAlO3 and SrTiO3 band insulators is confronting the condensed matter physics community with new paradigms. While the mechanism for the formation…

Soft x-ray emission and absorption spectroscopy of the O K-edge are employed to investigate the electronic structure of wurtzite ZnO(0001). A quasiparticle band structure calculated within the GW approximation agrees well with the data,…

We investigate the band structure of electrons bound on periodic curved surfaces. We have formulated Schr\"{o}dinger's equation with the Weierstrass representation when the surface is minimal, which is numerically solved. Bands and the…

Obtaining accurate band structures of correlated solids has been one of the most important and challenging problems in first-principles electronic structure calculation. There have been promising recent active developments of wave function…

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…

Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…

In the present paper, the electronic, structural, thermodynamic, and elastic properties of cubic $PbGeO_{3}$ perovskite oxide are presented and computed using the WIEN2K code. The structural properties have been evaluated and they are in…

We present TopoTB, a software package written in the Mathematica language, designed to compute electronic structures, topological properties, and phase diagrams based on tight-binding models. TopoTB is user-friendly, with an interactive…

We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…

We present a two-step method specifically tailored for band structure calculation of the small-angle moir\'{e}-pattern materials which contain tens of thousands of atoms in a unit cell. In the first step, the self-consistent field…

Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we employ the first-principles crystal structure prediction to…