Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators
Bibliographic record
Abstract
A first-principles computational method with self-consistent on-site and intersite Hubbard functionals is able to treat local and nonlocal 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, ${\mathrm{CuTlS}}_{2}$, and ${\mathrm{CuTlSe}}_{2}$ 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, ${\mathrm{Bi}}_{\text{2}}{\mathrm{Se}}_{\text{3}}$ and ${\mathrm{Bi}}_{2}{\mathrm{Te}}_{3}$, with varying thickness up to eight quintuple layers. Considering its low computational cost comparable to conventional ab initio 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.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".