Full potential LMTO calculations for perovskites
- 1 March 1988
- journal article
- theory
- Published by Taylor & Francis in Ferroelectrics
- Vol. 79 (1) , 65-68
- https://doi.org/10.1080/00150198808229400
Abstract
First principles “frozen phonon” calculations based on the Density-Functional-Theory and a new Linear-Muffin-Tin-Orbital method were performed for BaTiO3 and SrTiO3. The ferroelectric lattice instability of BaTiO3 was reproduced by the calculation without any adjustable parameter. Investigations of the relationship between electronic structure and crystal structure showed that the nonbonding Op states in the upper part of the cubic valence band become bonding in the tetragonal phase. They thus lower the energy of the low symmetry structure.Keywords
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