Precise quantum-geometric electronic properties from first principles
Fuente:
arXiv
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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | |
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| _version_ | 1866912674236858368 |
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| author | Martins, José Luís Reis, Carlos Loia Souza, Ivo |
| author_facet | Martins, José Luís Reis, Carlos Loia Souza, Ivo |
| contents | The calculation of quantum-geometric properties of Bloch electrons -- Berry curvature, quantum metric, orbital magnetic moment and effective mass -- was implemented in a pseudopotential plane-wave code. The starting point was the first derivative of the periodic part of the wavefunction psi_k with respect to the wavevector k. This was evaluated with perturbation theory by solving a Sternheimer equation. Comparison of effective masses obtained from perturbation theory for silicon and gallium arsenide with carefully-converged numerical second derivatives of band energies confirms the high precision of the method. Calculations of quantum-geometric quantities for gapped graphene were performed by adding a bespoke symmetry-breaking potential to first-principles graphene. As the two bands near the opened gap are reasonably isolated, the results could be compared with those obtained from an analytical two-band model, allowing to assess the strengths and limitations of such widely-used models. The final application was trigonal tellurium, where quantum-geometric quantities flip sign with chirality. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_23652 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Precise quantum-geometric electronic properties from first principles Martins, José Luís Reis, Carlos Loia Souza, Ivo Materials Science The calculation of quantum-geometric properties of Bloch electrons -- Berry curvature, quantum metric, orbital magnetic moment and effective mass -- was implemented in a pseudopotential plane-wave code. The starting point was the first derivative of the periodic part of the wavefunction psi_k with respect to the wavevector k. This was evaluated with perturbation theory by solving a Sternheimer equation. Comparison of effective masses obtained from perturbation theory for silicon and gallium arsenide with carefully-converged numerical second derivatives of band energies confirms the high precision of the method. Calculations of quantum-geometric quantities for gapped graphene were performed by adding a bespoke symmetry-breaking potential to first-principles graphene. As the two bands near the opened gap are reasonably isolated, the results could be compared with those obtained from an analytical two-band model, allowing to assess the strengths and limitations of such widely-used models. The final application was trigonal tellurium, where quantum-geometric quantities flip sign with chirality. |
| title | Precise quantum-geometric electronic properties from first principles |
| topic | Materials Science |
| url | https://arxiv.org/abs/2506.23652 |