| BaC2高压相R3m的电子结构与力学性质的第一原理 |
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| 引用本文： | 宋海珍,周大伟,濮春英,宋金璠,李根全,白晓明,孟醒.BaC2高压相R3m的电子结构与力学性质的第一原理[J].吉林大学学报(理学版),2012,50(6):1239-1242. |
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| 作者姓名： | 宋海珍 周大伟 濮春英 宋金璠 李根全 白晓明 孟醒 |
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| 作者单位： | 1. ,南阳师范学院 物理电子工程学院, 河南 南阳 473061,2. 空军航空大学 基础部, 长春 130022;3. 吉林大学 物理学院, 长春 130012 |
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| 基金项目： | 国家自然科学基金(批准号:10974257);教育部博士后科学基金(批准号:20110491317);河南省科技厅自然科学基金(批准号:102300410209;112300410112;112300410121;112300410187);河南省教育厅自然科学基金(批准号:2011B140015;2010B140012);南阳师范学院科研基金(批准号:ZX2010011;ZX2012018) |
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| 摘 要： | 采用基于密度泛函理论的第一性原理方法研究BaC2高压相R3m的晶体结构、 力学、 热力学和电子结构等性质. 计算结果表明: BaC2的I4mmm相较高压相R3m的离子性更强. 在0 K 时, 由BaC2的I4mmm相转变为R3m相的压强为3.6 GPa, 与实验结果相符. 高压相R3m的弹性常数满足波恩\|黄昆判据, 因而其晶格力学性质稳定. 布居数分析表明, 在高压下, 从Ba原子至C原子的电荷转移在I4mmm至R3m相变过程中所起的作用较大.
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| 关 键 词： | 碳化物 电子结构 高压物理 |
| 收稿时间： | 2012-03-26 |
First-Principles Investigations of Electronic and Elastic Properties of High Pressure-Phase R■m in BaC2 |
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| SONG Hai-zhen,ZHOU Da-wei,PU Chun-ying,SONG Jin-fan,LI Gen-quan,BAI Xiao-ming,MENG Xing.First-Principles Investigations of Electronic and Elastic Properties of High Pressure-Phase R■m in BaC2[J].Journal of Jilin University: Sci Ed,2012,50(6):1239-1242. |
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| Authors: | SONG Hai-zhen ZHOU Da-wei PU Chun-ying SONG Jin-fan LI Gen-quan BAI Xiao-ming MENG Xing |
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| Institution: | 1. College |of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, Henan Province, China; 2. |Department of Foundation, Aviation University of Air Force, Changchun 130022, China; 3. |College |of Physics, Jilin University, Changchun 130012, China |
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| Abstract: | The crystal structure, mechanical, thermodynamic, and electronic properties of the high pressure phase R3m in BaC2 were investigaed by means of first\|principle method of the density functional theory. The calculation results show that R3m phase is a more ionic semiconductor material, compared with the I4mmm phase in BaC2. The phase transition pressure from I4mmm to R3m is 3.6 GPa, and agrees with experimental result. The elastic constants of R3m structure meet the Bonn\|Huang Kun criterion, and thus its lattice is dynamics stable. The population analysis shows that the electron transfer from Ba atom to C atom under high pressure plays an important role in the transition from I4mmm to R3m phase in BaC2. |
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| Keywords: | carbide electron structure high pressure physics |
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