Abstract
Hydrostatic pressure induced structural and phase transformations in PbTi03 were investigated by means of all-electron total energy local density full potential LMTO calculations for the entire structural parameter space of the ferroelectric state. The calculated equilibrium structural parameters, compressibilities and their pressure dependence are found to be in reasonable agreement with available experimental data. The zero-temperature tetragonal-cubic phase transition is estimated to occur at a pressure of 16.4 GPa. Results for the lattice constants reveal an anomalous pressure dependence of the spontaneous strain near a pressure of -1.0 GPa. The a lattice constant is found to expand below -1.0 GPa at the rate 1.4 x 10 ~3 A(GPa)-1 and to decrease above ~1 GPa. Finally, the derivative of the spontaneous strain decreases drastically with pressure near -1.0 GPa.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 279-289 |
| Number of pages | 11 |
| Journal | Ferroelectrics |
| Volume | 164 |
| Issue number | 1 |
| DOIs | |
| State | Published - Feb 1 1995 |
Funding
We are grateful to A. V. Postnikov and A. 1. Liechtenstein for helpful discussions and to M. Methfessel for his FLMTO code. One of us (0.N. M.) is grateful to the National Research Council for support under its C.A.S.T. program and to R. Stucky for hospitality. Work at Northwestern University was supported by the U.S. Department of Energy (Grant No. DE-FG-02-88-ER45372 and by a grant of computer time at the National Energy Research Supercomputer Center at Lawrence Livermore National Laboratory).
Keywords
- Hydrostatic pressure
- anisotropic compressibility
- spontaneous strain
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics