Tight-binding parameters from the full-potential linear muffin-tin orbital method: A feasibility study on NiAl

TL;DR

This paper explores a method to derive accurate tight-binding parameters directly from ab-initio band-structure calculations using the full-potential linear muffin-tin orbital method, tested on NiAl.

Contribution

It demonstrates the feasibility of extracting tight-binding parameters from ab-initio calculations and applying them to local density of states computations.

Findings

Successfully derived tight-binding parameters for NiAl

Validated parameters through local density of states calculations

Showed the method's potential for intermetallic alloys

Abstract

We have examined a method of direct extraction of accurate tight-binding parameters from an ab-initio band-structure calculation. The linear muffin-tin potential method, in its full-potential implementation, has been used to provide the hamiltonian and overlap matrix elements in the momentum space. These matrix elements are Fourier transformed to real space to produce the tight-binding parameters. The feasibility of this method has been tested on the intermetallic alloy NiAl, using spd orbitals for each atom. The parameters generated for this alloy have been used as input to a real-space calculation of the local density of states using the recursion method.