Perspective: From the dipole of a crystallite to the polarization of a crystal
arXiv:2012.08425 · doi:10.1063/5.0040815
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; and 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 formula, the crystalline polarization formula -- as routinely implemented in electronic-structure codes -- follows almost seamlessly.
Version 2, revised. One Section suppressed. Submitted to J. Chem. Phys