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Precise quantum-geometric electronic properties from first principles

Precise quantum-geometric electronic properties from first principles

来源:Arxiv_logoArxiv
英文摘要

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, with special care taken to deal with degenerate levels. 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.

José Luís Martins、Carlos Loia Reis、Ivo Souza

物理学

José Luís Martins,Carlos Loia Reis,Ivo Souza.Precise quantum-geometric electronic properties from first principles[EB/OL].(2025-06-30)[2025-07-23].https://arxiv.org/abs/2506.23652.点此复制

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