| Sr3AlO4F晶体中掺杂Ba2+,Ca2+离子占据不同Sr2+格位倾向性的第一性原理研究 |
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| 引用本文： | 杨帆,张玲玉,宁利新.Sr3AlO4F晶体中掺杂Ba2+,Ca2+离子占据不同Sr2+格位倾向性的第一性原理研究[J].安徽师范大学学报(自然科学版),2012,35(2):130-135. |
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| 作者姓名： | 杨帆 张玲玉 宁利新 |
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| 作者单位： | 安徽师范大学物理与电子信息学院,安徽芜湖,241000;安徽师范大学物理与电子信息学院,安徽芜湖,241000;安徽师范大学物理与电子信息学院,安徽芜湖,241000 |
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| 摘 要： | 通过比较第一性原理计算总能量得出碱金属离子Ba2+和Ca2+取代占据氟氧化物晶体Sr3AlO4F中两种不同Sr格位时,Ba2+倾向占据10配位的Sr(1)位,而Ca2+倾向占据8配位的Sr(2)位,与实验分析结果一致.基于上述优化结构,通过键价求和计算和畸变指数分析,得出Sr3AlO4F中Sr(1)格位离子严重未饱和成键,倾向于被较大Ba2+离子取代占据;而Sr(2)格位离子略微过饱和成键,倾向于被较小Ca2+离子取代占据.
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| 关 键 词： | Sr3AlO4F 格位占据倾向性 第一性原理计算 键价求和计算 |
Site Preferences of Ba2 + and Ca2 + Dopants on Different Sr2+ Sites in the Sr3AlO4F Crystal: a First-Principles Study |
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| YANG Fan
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ZHANG Ling-yu
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NING Li-xin.Site Preferences of Ba2 + and Ca2 + Dopants on Different Sr2+ Sites in the Sr3AlO4F Crystal: a First-Principles Study[J].Journal of Anhui Normal University(Natural Science Edition),2012,35(2):130-135. |
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| Authors: | YANG Fan ZHANG Ling-yu NING Li-xin |
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| Institution: | (College of Physics and Electrical Information,Anhui Normal University,Wuhu 241000,China) |
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| Abstract: | The site preferences of the dopant Ba2+ and Ca2+ ions on the two different Sr2+ sites in the Sr3AlO4F crystal have been investigated from first-principles.It is found that Ba2+ and Ca2+ prefer to reside on the 10-coordinated Sr(1) and 8-coordinated Sr(2) sites,respectively,in agreement with experimental analyses.These site preferences are then explained based on calculations of the bond-valence-sum and analyses of distortion indices for the optimized geometries.The results indicate that the Sr2+ ions at the Sr(1) site are seriously over-bonded,while at the Sr(2) site the bond is slightly unsaturated. |
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| Keywords: | Sr3AlO4F site preference first-principles bond valence sum |
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