Ab initio studies on phase behavior of barium titanate

Date

2002-04-05

Author

Uludogan, M
Cagin, T
Goddard, WA

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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.

Subject Keywords

Bati03

URI

https://hdl.handle.net/11511/66579

Conference Name

Symposium on Perovskite Materials held at the 2002 MRS Spring Meeting

Collections

Department of Physics, Conference / Seminar

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Citation Formats

M. Uludogan, T. Cagin, and W. Goddard, “Ab initio studies on phase behavior of barium titanate,” SAN FRANCISCO, CA, 2002, vol. 718, p. 341, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/66579.