کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1449521 988707 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3
چکیده انگلیسی

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 [Tanaka T, Matsunaga K, Ikuhara Y, Yamamoto T. Phys Rev B 2003;68:205213]. It was found that the formation energies of the partial Schottky species, VTi2-+VO2+ and VBa2-+VO2+, are the lowest in the oxidized condition. In contrast, as the oxygen chemical potential decreased, namely the reduced condition, the O vacancy becomes dominant in cubic-BaTiO3. Concerning the atomic relaxation, it was found that BaTiO3 and SrTiO3 show a difference in magnitude. It was also found that the overall vacancy formation energy in BaTiO3 is higher than that in SrTiO3.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 55, Issue 19, November 2007, Pages 6535–6540
نویسندگان
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