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Title: First-principles study on negative thermal expansion of PbTiO{sub 3}

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.
Authors:
; ;  [1] ; ;  [2]
  1. Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083 (China)
  2. Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education of the People's Republic of China, Heilongjiang University, Harbin 150080 (China)
Publication Date:
OSTI Identifier:
22253950
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 103; Journal Issue: 22; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; CURIE POINT; DENSITY FUNCTIONAL METHOD; FREE ENERGY; LEAD COMPOUNDS; PEROVSKITE; PERTURBATION THEORY; TEMPERATURE DEPENDENCE; THERMAL EXPANSION; TITANATES