Analysis of Electronic Polarization of Tetragonal BaTiO 3
Proceedings of Computational Science Workshop 2014 (CSW2014)(2015)
摘要
We propose a new formulation to analyze the detailed mechanism of the covalency induced polarization within the framework of maximally localized Wannier orbitals. We apply the formulation to a typical ferroelectric perovskite transition metal oxide BaTiO3. This formulation clarifies the electronic processes in the polarization and explains how a small change in the electronic structure can make significant contribution to the polarization. We demonstrate that the process involving the electron transfer between unit cells makes the dominant contribution. This process has nothing to do with the electron density distribution.
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