Spin-Orbit Coupling in an f-electron Tight-Binding Model

TL;DR

This paper extends a tight-binding model to incorporate spin-orbit coupling effects, enabling accurate electronic property predictions for actinide elements like Th, U, and Pu, with parameters validated against atomic calculations.

Contribution

It introduces a method to include spin-orbit coupling in tight-binding models for f-electron systems, validated on actinide elements.

Findings

High-quality electronic structure representation with spin-orbit coupling

Tight-binding parameters comparable to atomic calculations

Accurate modeling of actinide electronic properties

Abstract

We extend a tight-binding method to include the effects of spin-orbit coupling, and apply it to the study of the electronic properties of the actinide elements Th, U, and Pu. These tight-binding parameters are determined for the fcc crystal structure using the equivalent equilibrium volumes. In terms of the single particle energies and the electronic density of states, the overall quality of the tight-binding representation is excellent and of the same quality as without spin-orbit coupling. The values of the optimized tight-binding spin-orbit coupling parameters are comparable to those determined from purely atomic calculations.