Related papers: Tight-binding parameters from the full-potential l…
A non-perturbative relativistic tight-binding (TB) approximation method applicable to crystalline material immersed in a magnetic field was developed in 2015. To apply this method to any material in the magnetic field, the electronic…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate…
A detailed description of a method for calculating static linear-response functions in the problem of lattice dynamics is presented. The method is based on density functional theory and it uses linear muffin-tin orbitals as a basis for…
We discuss a model for the on-site matrix elements of the sp3d5s* tight-binding hamiltonian of a strained diamond or zinc-blende crystal or nanostructure. This model features on-site, off-diagonal couplings between the s, p and d orbitals,…
A density functional theory based two-terminal scattering formalism that includes spin-orbit coupling and spin non-collinearity is described. An implementation using tight-binding muffin-tin orbitals combined with extensive use of sparse…
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…
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…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
High Nb-containing TiAl alloys exhibit exceptional high-temperature strength and room-temperature ductility, making them widely used in hot-section components of automotive and aerospace engines. However, the lack of accurate interatomic…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation…
Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential for a particular material requires the optimization of the…
In the empirical tight-binding approach we study the electronic states in spherical SiGe nanocrystals embedded in SiO2 matrix. The energy and valley structure is obtained as a function of Ge composition and nanocrystal size. The…
We introduce a refined tight-binding (TB) model for Pt-based jacutingaite materials Pt$_{2}N$X$_{3}$, ($N$ = Zn, Cd, Hg; X = S, Se, Te), offering a detailed representation of the low-energy physics of its monolayers. This model incorporates…
A computationally efficient workflow for obtaining the low-energy symmetric tight-binding Hamiltonians for twisted multilayer systems is presented in this work. We apply this scheme to twisted bilayer graphene at the first magic angle. As…
Many commonly used nearest neighbor tight binding models for cubic semiconductors often result in inaccurate band structures when transferred to hexagonal polytypes. The resulting bandgaps are systematically too small, and in some cases…
A critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the limited availability of suitable interatomic potentials. Here, we introduce the Rapid Alloy Method for Producing Accurate General Empirical…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…