Ab initio studies on phase behaviour of barium titanate

Mustafa Uludogan; Tahir Cagin; William A. Goddard

Ab initio studies on phase behaviour of barium titanate

Mustafa Uludogan
, Tahir Cagin
, William A. Goddard

Research output: Contribution to journal › Conference article › peer-review

Abstract

The energy-volume behaviour of paraelectric and ferroelectric phases of BaTiO₃ were discussed. The structure, equations of state (EOS) and phase behaviour were determined by quantum mechanical calculations of EOS. The results indicated that pressure induced phase transitions were obtained in the correct order and at right pressure.

Original language	English
Pages (from-to)	341-346
Number of pages	6
Journal	Materials Research Society Symposium - Proceedings
Volume	718
Publication status	Published - 1 Jan 2002
Externally published	Yes
Event	Perovskite Materials - San Francisco, CA, United States Duration: 1 Apr 2002 → 5 Apr 2002

Cite this

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title = "Ab initio studies on phase behaviour of barium titanate",

abstract = "The energy-volume behaviour of paraelectric and ferroelectric phases of BaTiO3 were discussed. The structure, equations of state (EOS) and phase behaviour were determined by quantum mechanical calculations of EOS. The results indicated that pressure induced phase transitions were obtained in the correct order and at right pressure.",

author = "Mustafa Uludogan and Tahir Cagin and Goddard, \{William A.\}",

year = "2002",

month = jan,

day = "1",

language = "English",

volume = "718",

pages = "341--346",

journal = "Materials Research Society Symposium - Proceedings",

issn = "0272-9172",

note = "Perovskite Materials ; Conference date: 01-04-2002 Through 05-04-2002",

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TY - JOUR

T1 - Ab initio studies on phase behaviour of barium titanate

AU - Uludogan, Mustafa

AU - Cagin, Tahir

AU - Goddard, William A.

PY - 2002/1/1

Y1 - 2002/1/1

N2 - The energy-volume behaviour of paraelectric and ferroelectric phases of BaTiO3 were discussed. The structure, equations of state (EOS) and phase behaviour were determined by quantum mechanical calculations of EOS. The results indicated that pressure induced phase transitions were obtained in the correct order and at right pressure.

AB - The energy-volume behaviour of paraelectric and ferroelectric phases of BaTiO3 were discussed. The structure, equations of state (EOS) and phase behaviour were determined by quantum mechanical calculations of EOS. The results indicated that pressure induced phase transitions were obtained in the correct order and at right pressure.

UR - https://www.scopus.com/pages/publications/0036451796

M3 - Conference article

AN - SCOPUS:0036451796

SN - 0272-9172

VL - 718

SP - 341

EP - 346

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

T2 - Perovskite Materials

Y2 - 1 April 2002 through 5 April 2002

ER -

Ab initio studies on phase behaviour of barium titanate

Abstract

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