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

Middle East Technical University (METU)
California Institute of Technology

Résultats de recherche: Contribution à un journal › Article de conférence › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	341-346
Nombre de pages	6
journal	Materials Research Society Symposium - Proceedings
Volume	718
état	Publié - 1 janv. 2002
Modification externe	Oui
Evénement	Perovskite Materials - San Francisco, CA, États-Unis Durée: 1 avr. 2002 → 5 avr. 2002

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@article{e1850ccbf1e84f538e07d51477e9fa3a,

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.

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

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