Complementary evaluation of structure stability of perovskite oxides using bond-valence and density-functional-theory calculations
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چکیده
منابع مشابه
Complementary evaluation of structure stability of perovskite oxides using bond-valence and density-functional-theory calculations
Estimation of structure stability is an essential issue in materials design and synthesis. Global instability index (GII) based on bond-valence method is applied as a simple indication, while density functional theory calculation is adopted for accurate evaluation of formation energy. We compare the GII and total energy of typical ABO3-type perovskite oxides and rationalize their relationship, ...
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ژورنال
عنوان ژورنال: Science and Technology of Advanced Materials
سال: 2018
ISSN: 1468-6996,1878-5514
DOI: 10.1080/14686996.2018.1430449