Equilibrium crystal shape of BaZrO₃ and space charge formation in the (011) surface by using ab-initio thermodynamics

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• 作者：Ji-Su Kim ; Yeong-Cheol Kim
• 关键词：Space ; charge model ; Surface Gibbs free energy ; Ab ; initio thermodynamics
• 刊名：Journal of the Korean Physical Society
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：70
• 期：1
• 页码：75-80
• 全文大小：
• 刊物主题：Physics, general; Theoretical, Mathematical and Computational Physics; Particle and Nuclear Physics;
• 出版者：The Korean Physical Society
• ISSN：1976-8524
• 卷排序：70

文摘

We investigated the equilibrium crystal shape of BaZrO₃ and the space charge formation in an O-terminated (011) surface by using ab-initio thermodynamics. Twenty-two low-indexed (001), (011), and (111) surfaces were calculated to analyze their surface Gibbs-free energy under the stable condition of BaZrO₃. Based on the Gibbs-Wulff theorem, the equilibrium crystal shape of BaZrO₃ changed from cubic to decaoctahedral with decreasing Ba chemical potential. The dominant facets of BaZrO₃ were {001} and {011}, which were well consistent with experimental observations. The space charge formation in the (011) surface was evaluated using the space-charge model. We found that the (011) surface was even more resistive than the (001) surface.