Abstract
Hydrostatic pressure induced structural and phase transformations in PbTiO3 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 approximately 1.0 GPa. The a lattice constant is found to expand below approximately 1.0 GPa at the rate 1.4×10-3 angstroms(GPa)-1 and to decrease above approximately 1 GPa. Finally, the derivative of the spontaneous strain decreases drastically with pressure near approximately 1.0 GPa.
| Original language | English |
|---|---|
| Title of host publication | Ferroelectrics |
| Pages | 279-289 |
| Number of pages | 11 |
| Volume | 164 |
| Edition | 1-3 |
| Publication status | Published - 1995 |
| Event | Proceedings of the 3rd Williamsburg Workshop on 1st Principles Calculations for Ferroelectrics - Williamsburg, VA, USA Duration: Feb 6 1994 → Feb 8 1994 |
Other
| Other | Proceedings of the 3rd Williamsburg Workshop on 1st Principles Calculations for Ferroelectrics |
|---|---|
| City | Williamsburg, VA, USA |
| Period | 2/6/94 → 2/8/94 |
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ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials
Cite this
LDA calculations of the pressure induced structural changes and phase transitions in PbTiO3. / Mryasov, O. N.; Novikov, D. L.; Freeman, Arthur J.
Ferroelectrics. Vol. 164 1-3. ed. 1995. p. 279-289.Research output: Chapter in Book/Report/Conference proceeding › Chapter
}
TY - CHAP
T1 - LDA calculations of the pressure induced structural changes and phase transitions in PbTiO3
AU - Mryasov, O. N.
AU - Novikov, D. L.
AU - Freeman, Arthur J
PY - 1995
Y1 - 1995
N2 - Hydrostatic pressure induced structural and phase transformations in PbTiO3 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 approximately 1.0 GPa. The a lattice constant is found to expand below approximately 1.0 GPa at the rate 1.4×10-3 angstroms(GPa)-1 and to decrease above approximately 1 GPa. Finally, the derivative of the spontaneous strain decreases drastically with pressure near approximately 1.0 GPa.
AB - Hydrostatic pressure induced structural and phase transformations in PbTiO3 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 approximately 1.0 GPa. The a lattice constant is found to expand below approximately 1.0 GPa at the rate 1.4×10-3 angstroms(GPa)-1 and to decrease above approximately 1 GPa. Finally, the derivative of the spontaneous strain decreases drastically with pressure near approximately 1.0 GPa.
UR - http://www.scopus.com/inward/record.url?scp=0029228712&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0029228712&partnerID=8YFLogxK
M3 - Chapter
VL - 164
SP - 279
EP - 289
BT - Ferroelectrics
ER -