English

Static Born charges and quantum capacitance in metals and doped semiconductors

Materials Science 2025-01-20 v1

Abstract

Born dynamical charges (Zdyn\textbf{Z}^\text{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, Zstat\textbf{Z}^\text{stat}, were introduced [G. Marchese, et al., Nat. Phys. 20\mathbf{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 Zstat\textbf{Z}^\text{stat} directly at the zone center, by applying the 2n+12n+1 theorem to the long-wavelength expansion of the charge response to a phonon. Furthermore, we relate Zstat\textbf{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 LiOsO3_3, and doped semiconductor SrTiO3_3. Based on our results, we critically discuss the physical significance of Zstat\textbf{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.

Keywords

Cite

@article{arxiv.2501.10303,
  title  = {Static Born charges and quantum capacitance in metals and doped semiconductors},
  author = {Asier Zabalo and Cyrus E. Dreyer and Massimiliano Stengel},
  journal= {arXiv preprint arXiv:2501.10303},
  year   = {2025}
}