Record Details
Shell model of BaTiO₃ derived from ab-initio total energy calculations
ScholarsArchive at Oregon State University
| Field | Value |
|---|---|
| Title | Shell model of BaTiO₃ derived from ab-initio total energy calculations |
| Names |
Vielma, J. M.
(creator) Schneider, G. (creator) |
| Date Issued | 2013-11-07 (iso8601) |
| Note | Article Copyright (2013) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. This is the publisher’s final pdf. The published article can be found at: http://scitation.aip.org/content/aip/journal/jap. |
| Abstract | A shell model for ferroelectric perovskites fitted to results of first-principles density functional theory (DFT) calculations is strongly affected by approximations made in the exchange-correlation functional within DFT, and in general not as accurate as a shell model derived from experimental data. We have developed an isotropic shell model for BaTiO₃ based on the PBEsol exchange-correlation functional [Perdew et al., Phys. Rev. Lett. 100, 136406 (2008)], which was specifically designed for crystal properties of solids. Our shell model for BaTiO₃ agrees with ground state DFT properties and the experimental lattice constants at finite temperatures. The sequence of phases of BaTiO₃ (rhombohedral, orthorhombic, tetragonal, cubic) is correctly reproduced but the temperature scale of the phase transitions is compressed. The temperature scale can be improved by scaling of the ab-initio energy surface. |
| Genre | Article |
| Identifier | Vielma, J. M., & Schneider, G. (2013). Shell model of BaTiO₃ derived from ab-initio total energy calculations. Journal of Applied Physics, 114(17), 174108. doi:10.1063/1.4827475 |
