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First-principles calculation of structure, electronic and elastic properties of MAlH4 (M = Na,k)

文献类型：期刊论文

作者Hou Yu-Qing1; Zhang Xiao-Dong1,2; Jiang Zhen-Yi2
刊名ACTA PHYSICA SINICA
出版日期2010-08-01
卷号59页码:5667-5671
关键词complex hydrides electronic structure elastic properties
ISSN号1000-3290
英文摘要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).
WOS关键词HYDROGEN STORAGE MATERIALS ; PRESSURE ; METALS
资助项目National Science Foundation of China[10647008] ; National Science Foundation of China[50971099] ; Program of Shaanxi Province Office of Educatio, China[09JK752]
WOS研究方向Physics
语种英语
WOS记录号WOS:000281024100078
出版者CHINESE PHYSICAL SOC
资助机构National Science Foundation of China ; Program of Shaanxi Province Office of Educatio, China
源URL[http://119.78.100.186/handle/113462/31624]  
专题中国科学院近代物理研究所
通讯作者Hou Yu-Qing
作者单位1.NW Univ Xian, Dept Elect, Xian 710069, Peoples R China
2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China
推荐引用方式
GB/T 7714		 Hou Yu-Qing,Zhang Xiao-Dong,Jiang Zhen-Yi. First-principles calculation of structure, electronic and elastic properties of MAlH4 (M = Na,k)[J]. ACTA PHYSICA SINICA,2010,59:5667-5671.
APA Hou Yu-Qing,Zhang Xiao-Dong,&Jiang Zhen-Yi.(2010).First-principles calculation of structure, electronic and elastic properties of MAlH4 (M = Na,k).ACTA PHYSICA SINICA,59,5667-5671.
MLA Hou Yu-Qing,et al."First-principles calculation of structure, electronic and elastic properties of MAlH4 (M = Na,k)".ACTA PHYSICA SINICA 59(2010):5667-5671.

入库方式： OAI收割

来源：近代物理研究所

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