From the dipole of a crystallite to the polarization of a crystal
Abstract
The quantum-mechanical expression for the polarization of a crystalline solid does not bear any resemblance to the (trivial) expression for the dipole of a bounded crystallite; in fact, it has been proved via a conceptually different path. Here, I show how to alternatively define the dipole of a bounded sample in a somewhat unconventional way; from such a formula, the crystalline polarization formula—as routinely implemented in electronic-structure codes—follows almost seamlessly.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Feb 05, 2021
- Source ID
- 10.1063/5.0040815
Entities
People
- Raffaele Resta
Organizations
- Donostia International Physics Center
- Istituto Officina dei Materiali
- Office of Naval Research