| 钙钛矿型ScRh_3X(X=B,C,N)的第一性原理研究 |
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| 引用本文： | 王志斌,周艳萍,张志超,郝险峰. 钙钛矿型ScRh_3X(X=B,C,N)的第一性原理研究[J]. 燕山大学学报, 2009, 33(4): 304-307,318 |
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| 作者姓名： | 王志斌 周艳萍 张志超 郝险峰 |
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| 作者单位： | 1. 燕山大学,环境与化学工程学院,河北,秦皇岛,066004
2. 燕山大学继续教育学院,河北,秦皇岛,066004 |
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| 基金项目： | 国家自然科学基金资助项目 |
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| 摘 要： | 利用第一性原理研究了钙钛矿型的ScRh3X(X=B,C,N)及其固溶体的结构、弹性、电子性质等.研究结果表明,对于平衡状态下的ScRh3BxC1-x(O
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| 关 键 词： | 钙钛矿 第一性原理 体积弹性模量 剪切模量 电子结构 |
First-principles calculations on perovskite-type ScRh_3X (X=B,C and N) |
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| WANG Zhi-bin,ZHOU Yan-ping,ZHANG Zhi-chao,HAO Xian-feng. First-principles calculations on perovskite-type ScRh_3X (X=B,C and N)[J]. Journal of Yanshan University, 2009, 33(4): 304-307,318 |
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| Authors: | WANG Zhi-bin ZHOU Yan-ping ZHANG Zhi-chao HAO Xian-feng |
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| Affiliation: | 1. College of Environmental and Chemical Engineering;Yanshan University;Qinhuangdao;Hebei 066004;China;2. College of Continuing Education;China |
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| Abstract: | The structural,elastic and electronic properties of perovskite-type ScRh3X (X = B,C and N) and their solid solutions were investigated by first-principles calculations. The calculated equilibrium structural parameters of ScRh3B C1 (0 1) solutions are in agreement with the available experimental data. As the valence electron concentration increases,the bulk modulus and 44 achieve maximum in the middle range corresponding to ScRh3C,while the shear modulus decreases monotonically in the whole range. These tren... |
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| Keywords: | perovskite the first-principles calculations bulk modulus shear modulus electronic structure |
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