Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators

TL;DR

This paper introduces a self-consistent extended Hubbard method combined with spin-orbit coupling to accurately compute energy bands and topological properties of semiconductors and insulators, matching advanced methods and experiments.

Contribution

The authors extend a pseudohybrid functional approach to include self-consistent extended Hubbard functionals for noncollinear spins, enabling efficient large-scale calculations with improved accuracy.

Findings

Energy bands of various semiconductors agree with relativistic GW and experiments.

Correct identification of topological insulators like HgTe and CuTlS2.

Feasibility demonstrated for large systems like Bi2Se3 and Bi2Te3 surface states.

Abstract

A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong spin-orbit coupling (SOC), we have extended a psuedohybrid functional approach developed by Agapito-Curtarolo-Buongiorno Nardelli to implement self-consistent extended Hubbard energy functionals for noncollinear spin states. With this, energy bands of semiconductors with various SOC strengths such as Si, Ge, GaAs, GaSb, CdSe and PdO are obtained, agreeing with results from fully relativistic $GW$ approximation (FR-GWA) as well as experiments. We also compute energy gaps of HgTe, CuTlS$_2$, and CuTlSe$_2$ and assign them to be topological insulators correctly, unlike characteristic failures for judging topological properties from typical hybrid functionals. We demonstrate feasibility of our method to handle large systems by computing surface bands of topological insulators, Bi$_{\text{2}}$Se$_{\text{3}}$ and Bi$_2$Te$_3$ with varying thickness up to eight quintuple layers. Considering its low computational cost comparable to conventional {\it ab intio} methods and improved accuracy to FR-GWA, we expect that our method provides an opportunity to study large scale correlated systems with the strong SOC efficiently and reliably.