Static Born charges and quantum capacitance in metals and doped semiconductors
Born dynamical charges (${\mathbf{Z}}^{\mathrm{dyn}}$) play a key role in the lattice dynamics of most crystals, including both insulators and metals in the nonadiabatic (``clean'') regime. Very recently, the so-called static Born charges, ${\mathbf{Z}}^{\text{stat}}$, were introduced [G. Marchese et al., Nat. Phys. 20, 88 (2024)] as a means to modeling the long-wavelength behavior of polar phonons in overdamped (``dirty'') metals. Here we present a method to calculate ${\mathbf{Z}}^{\text{stat}}$ directly at the zone center by applying the ``$2n+1$'' theorem to the long-wavelength expansion of the charge response to a phonon. Furthermore, we relate ${\mathbf{Z}}^{\text{stat}}$ to the charge response to a uniform strain perturbation via an exact sum rule, where the quantum capacitance of the material plays a crucial role. We showcase our findings via extensive numerical tests on simple metals aluminum and copper, polar metal ${\mathrm{LiOsO}}_{3}$, and doped semiconductor ${\mathrm{SrTiO}}_{3}$. Based on our results, we critically discuss the physical significance of ${\mathbf{Z}}^{\text{stat}}$ in light of their dependence on the choice of the electrostatic reference, and on the length scale that is assumed in the definition of the macroscopic potentials.
Authors
- Asier Zabalo (ORCID: https://orcid.org/0000-0003-0388-051X)
- Cyrus E. Dreyer (ORCID: https://orcid.org/0000-0003-0035-7520)
- Massimiliano Stengel (ORCID: https://orcid.org/0000-0003-4175-3888)
Institutions
- Institució Catalana de Recerca i Estudis Avançats (ES)
- Institut de Ciència de Materials de Barcelona (ES)
- Flatiron Health (United States) (US)
- Flatiron Institute (US)
- Stony Brook University (US)
Publication Details
- Journal
- Physical review. B./Physical review. B
- Published
- 2025-03-17
- DOI
- https://doi.org/10.1103/physrevb.111.094307
- Primary Topic
- Electronic and Structural Properties of Oxides
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Science Foundation
- Simons Foundation
- Ministerio de Ciencia, Innovación y Universidades
- Generalitat de Catalunya