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Volumn 404, Issue 20, 2009, Pages 3814-3818
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The first-principle calculation of structures and defect energies in tetragonal PbTiO3
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Author keywords
Defect energy; Electronic structure; PbTiO3; The first principles; Vacancies
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Indexed keywords
ANION VACANCY;
ATOMIC RELAXATION;
DEFECT ENERGY;
FIRST PRINCIPLE CALCULATIONS;
FIRST-PRINCIPLES;
FORMATION ENERGIES;
OXIDIZING CONDITIONS;
PBTIO3;
REDUCING CONDITIONS;
THERMODYNAMIC CONDITIONS;
ELECTRONIC PROPERTIES;
ELECTRONIC STRUCTURE;
LEAD;
THERMODYNAMICS;
VACANCIES;
DEFECT STRUCTURES;
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EID: 71749084821
PISSN: 09214526
EISSN: None
Source Type: Journal
DOI: 10.1016/j.physb.2009.06.150 Document Type: Article |
Times cited : (13)
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References (27)
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