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dc.contributor.authorHu, CHzh_CN
dc.contributor.authorYang, Yzh_CN
dc.contributor.authorZhu, ZZzh_CN
dc.contributor.author杨勇zh_CN
dc.date.accessioned2013-12-12T02:12:36Z
dc.date.available2013-12-12T02:12:36Z
dc.date.issued2010-04zh_CN
dc.identifier.citationSolid State Communications, 2010,150(13-14):669-674zh_CN
dc.identifier.issn0038-1098zh_CN
dc.identifier.otherWOS:000276508300031zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/62292
dc.descriptionNational Natural Science Foundation of China [10774124]; National 973 Program of China [2007CB209702]zh_CN
dc.description.abstractThe structural stability and electronic properties of layered nitridometallate LiNiN have been investigated by first-principles calculations based on the density functional theory. Experiments show that LiNiN has a hexagonal structure, with alternate LiN and Ni planes stacking perpendicular to the Ni-N chains. However, our calculation shows that LiNiN in the simple tetragonal structure (D(4h)(9)) is more stable than the hexagonal one (D(3h)). The phase transition between the hexagonal and tetragonal structures was discussed by supposing a medial phase and by calculating the transition pressure and energy barriers between them. The results suggest that the pressure-induced phase transition from tetragonal LiNiN to hexagonal one should be triggered by a negative pressure. Furthermore, electronic structure calculations suggest that tetragonal LiNiN may be more conductive than that of hexagonal phase, and the electronic conductivity of tetragonal LiNiN is isotropic, other than the anisotropic one for hexagonal LiNiN. (C) 2009 Elsevier Ltd. All rights reserved.zh_CN
dc.language.isoen_USzh_CN
dc.source.urihttp://dx.doi.org/10.1016/j.ssc.2009.12.020zh_CN
dc.subjectTOTAL-ENERGY CALCULATIONSzh_CN
dc.subjectWAVE BASIS-SETzh_CN
dc.subjectMOLECULAR-DYNAMICSzh_CN
dc.subjectCANINzh_CN
dc.subjectPOINTSzh_CN
dc.subjectMETALSzh_CN
dc.titleStructural stability and electronic properties of LiNiNzh_CN
dc.typeArticlezh_CN


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