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Ab Initio Studies On Phase Behavior of Barium Titanate

Published online by Cambridge University Press:  01 February 2011

Mustafa Uludogan ,
Tahir Cagin  and
William A. Goddard
Mustafa Uludogan
Affiliation:
Physics Department, METU, Ankara, TURKEY.
Tahir Cagin
Affiliation:
Materials and Process Simulation Center, Caltech, Pasadena, CA 91125, U.S.A.
William A. Goddard
Affiliation:
Materials and Process Simulation Center, Caltech, Pasadena, CA 91125, U.S.A.
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Abstract

Using DFT methods we have studied structure, equation of state, and phase behavior of BaTiO3. We have identified the pressure induced phase transformations from the rhombohedral to orthorhombic structure at ca. 5 GPa and from tetragonal phase to cubic phase at ca. 7.5 GPa.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 718: Symposium D – Perovskite Materials , 2002 , D10.1
Copyright
Copyright © Materials Research Society 2002

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