| 第一性原理计算MAlH4(M=Na,K)的结构和弹性性质 |
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| 引用本文： | 侯榆青,张小东,姜振益. 第一性原理计算MAlH4(M=Na,K)的结构和弹性性质[J]. 物理学报, 2010, 59(8): 5667-5671 |
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| 作者姓名： | 侯榆青 张小东 姜振益 |
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| 作者单位： | (1)西北大学电子系,西安 710069; (2)西北大学电子系,西安 710069; 西北大学现代物理研究所,西安 710069; (3)西北大学现代物理研究所,西安 710069 |
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| 基金项目： | 国家自然科学基金(批准号:10647008,50971099),陕西省教育厅项目(批准号:09JK752)资助的课题. |
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| 摘 要： | 基于密度泛函理论研究并比较了两种储氢材料NaAlH4和KAlH4的晶格参数,弹性性质和电子结构.计算结果表明NaAlH4和KAlH4都是绝缘体,Al—H之间是共价键,M(M=Na,K)与AlH4之间是离子键.NaAlH4和KAlH4的弹性常数都比较小而且NaAlH4的弹性常数要大于KAlH4的弹性常数,对此给予了解释.关键词：配位金属氢化物电子结构弹性性质
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| 关 键 词： | 配位金属氢化物 电子结构 弹性性质 |
| 收稿时间： | 2009-10-22 |
First-principles calculation of structure,electronic and elastic properties of MAIH4(M = Na,k) |
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| Hou Yu-Qing,Zhang Xiao-Dong,Jiang Zhen-Yi. First-principles calculation of structure,electronic and elastic properties of MAIH4(M = Na,k)[J]. Acta Physica Sinica, 2010, 59(8): 5667-5671 |
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| Authors: | Hou Yu-Qing Zhang Xiao-Dong Jiang Zhen-Yi |
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| Affiliation: | Department of Electronic, Northwest University, Xi'an 710069,China;Department of Electronic, Northwest University, Xi'an 710069,China; Institute of Modern Physics, Northwest University, Xi'an 710069,China;Institute of Modern Physics, Northwest University, Xi'an 710069,China |
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| Abstract: | We have calculated the structure, electronic and elastic properties of MAlH4(M=Na,K) based on density functional theory. We found both NaAlH4 and KAlH4 are insulators and are characterized by Al—H covalent bond and M—AlH4 ionic bond. The elastic constants are small compared with those of other compounds (e.g MgH2) and decrease in the MAlH4(M=Li,Na,K,Rb,Cs) series. We explain this phenomenon according to the volume change of MAlH4(M=Li,Na,K,Rb,Cs) . |
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| Keywords: | complex hydrides electronic structure elastic properties |
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