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 pseudohybrid 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, CuTlS2, and CuTlSe₂ 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, Bi₂Se₃ and Bi₂Te₃ with varying thickness up to eight quintuple layers.

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 pseudohybrid 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, CuTlS2, and CuTlSe₂ 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, Bi₂Se₃ and Bi₂Te₃ with varying thickness up to eight quintuple layers.

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 pseudohybrid 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, CuTlS2, and CuTlSe₂ 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, Bi₂Se₃ and Bi₂Te₃ with varying thickness up to eight quintuple layers.

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 pseudohybrid 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, CuTlS2, and CuTlSe₂ 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, Bi₂Se₃ and Bi₂Te₃ with varying thickness up to eight quintuple layers.