First-principles study on negative thermal expansion of PbTiO{sub 3}
- Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083 (China)
- Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education of the People's Republic of China, Heilongjiang University, Harbin 150080 (China)
It is well known that perovskite-type PbTiO{sub 3} behaves negative thermal expansion in a wide temperature range from room temperature to Curie temperature (763 K). The present study reports the first-principles study of the anisotropic thermal expansion of PbTiO{sub 3}, in the framework of the density-functional theory and the density-functional perturbation theory. The curve of temperature dependence of the unit cell volume is presented from 20 to 520 K through the calculation of the minimum of total free energy at each temperature point. The negative thermal expansion of PbTiO{sub 3} is calculated without empirical parameters. Furthermore, the distinctive thermodynamic act of PbTiO{sub 3} from expanding to contracting at tetragonal phase is reproduced. The ab-initio calculations reveal that this unique appearance depends on the phonon vibration. The dynamical contributions of various atoms are also calculated to account for the disparate role of Pb-O and Ti-O bond.
- OSTI ID:
- 22253950
- Journal Information:
- Applied Physics Letters, Vol. 103, Issue 22; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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