TY  - JOUR
PB  - SciPost Foundation
DO  - 10.21468/SciPostPhys.19.4.109
TI  - Precise quantum-geometric electronic properties from first principles
PY  - 2025/10/24
UR  - https://www.scipost.org/SciPostPhys.19.4.109
JF  - SciPost Physics
JA  - SciPost Phys.
VL  - 19
IS  - 4
SP  - 109
A1  - Martins, José Luís
AU  - Reis, Carlos Loia
AU  - Souza, Ivo
AB  - 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 $\psi_{k}(r)$ with respect to 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 confirmed 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 some quantum-geometric quantities flip sign with chirality.
ER  -

@Article{10.21468/SciPostPhys.19.4.109,
	title={{Precise quantum-geometric electronic properties from first principles}},
	author={José Luís Martins and Carlos Loia Reis and Ivo Souza},
	journal={SciPost Phys.},
	volume={19},
	pages={109},
	year={2025},
	publisher={SciPost},
	doi={10.21468/SciPostPhys.19.4.109},
	url={https://scipost.org/10.21468/SciPostPhys.19.4.109},
}