کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1816028 1525261 2007 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio study of structural and electronic properties of BiAlO3 and BiGaO3
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Ab initio study of structural and electronic properties of BiAlO3 and BiGaO3
چکیده انگلیسی

The first principles within the full potential linearized augmented plane wave (FP-LAPW) method was applied to study the structural and electronic properties of cubic perovskite-type compounds BiAlO3 and BiGaO3. The lattice constant, bulk modulus, its pressure derivative, band structure and density of states were obtained. The results show that BiGaO3 should exhibit higher hardness and stiffness than BiAlO3. The Al–O or Ga–O bonds are typically covalent with a strong hybridizations as well as Bi–O ones that have a significant ionic character. Both materials are weakly ionic and exhibit wide and indirect band gaps, which are typical of insulators.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 390, Issues 1–2, 1 March 2007, Pages 96–100
نویسندگان
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