The Slater Koster tight-binding method: a computationally efficient and accurate approach

Abstract

In this article we discuss the Slater-Koster (SK) tight-binding (TB) method from the perspective of our own developments and applications to this method. We first present an account of our work in constructing TB Hamiltonians and applying them to a variety of calculations which require an accurate representation of the electronic energy bands and density of states. In the second part of the article we present the Naval Research Laboratory TB method, wherein we demonstrate that this elaborate scheme can accurately account for both the band structure and total energy of a given system. The SK parameters generated by this method are transferable to other structures and provide the means for performing computationally demanding calculations of fairly large systems. These calculations, including molecular dynamics, are of comparable accuracy to first-principles calculations and three orders of magnitude faster. Contents 1. Introduction 414 2. Formalism of the tight-binding method 415 3. Fitting of band structures 417 3.1. Single-element materials 418 3.2. Binary compounds 419 3.3. Ternary compounds 420 3.4. High-temperature superconductors 421 4. The NRL tight-binding method 422 4.1. The tight-binding parameters-elemental systems 423 4.2. The tight-binding parameters-multi-component systems 425 5. Equation of state 426 6. Elastic constants 427 7. Phonon frequencies 428 8. Vacancies 430

Atomic defect states in monolayers of MoS2 and WS2

“…To introduce a single vacancy defect, we remove one atom from the supercell while the symmetry of the lattice remains intact 34 . This reduces the 6 number of atomic orbitals in each supercell and hence the size of matrices.…”

Calculation of Gilbert damping in ferromagnetic films

“…The fourth and the fifth terms, introduced by Zhang and Li [18], describe adiabatic and non-adiabatic spin transfer torques, respectively. They both arise due to the flow of the electric current J, with finite spin polarization P in ferromagnets, and are defined by the parameter v 0 = gµ B PJ/(2eM s ) [16] where g is the Landé factor, e electric charge, and µ B the Bohr magneton. It can be shown [19] that uniform DW motion can be driven by a current with velocity v = (β/α)v 0 .…”

“…In this communication, we calculate the Gilbert damping constant within Kamberský's spin-orbital torque correlation theory using a realistic nine-band tight binding (TB) a e-mail: ebarati@ichf.edu.pl model [16,17] for a range of electron scattering rate. The calculations have been performed for bulk Fe, Co and Ni, for ferromagnetic Co films and for Co/Pd bilayers.…”

The treatment of electronic excitations in atomistic models of radiation damage in metals

“…Whilst there exist tight-binding models with parameterizations that reproduce electronic structures with high accuracy [148], such models require large numbers of basis states per atom. This makes them too unwieldy for use in large simulations and also hampers attempts to interpret the dynamical evolution of the electronic system.…”