First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3

The structural relaxation and formation energies of intrinsic vacancies in cubic-BaTiO3 were studied by using a first-principles plane-wave-based pseudopotential calculation. The calculated defect formation energies and the atomic relaxations were compared with previously reported data for SrTiO3 [T...

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Veröffentlicht in:	Acta materialia 2007-11, Vol.55 (19), p.6535-6540
Hauptverfasser:	LEE, Hak-Sung, MIZOGUCHI, Teruyasu, YAMAMOTO, Takahisa, KANG, Suk-Joong L, IKUHARA, Yuichi
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied sciences Exact sciences and technology Metals. Metallurgy
Online-Zugang:	Volltext
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