ELECTRONIC STRUCTURE OF C60 SIMPLE CUBIC PHASE BY FULL-POTENTIAL MIXED-BASIS BAND CALCULATION
ELECTRONIC STRUCTURE OF C60 SIMPLE CUBIC PHASE BY FULL-POTENTIAL MIXED-BASIS BAND CALCULATION
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基于全电位混合基带计算的C60简单立方相的电子结构
DOI：
10.1142/s0218625x96001327
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
Y. Kawazoe
中科院分区：
文献类型：
--
作者：
K. Ohno;Y. Maruyama;Manabu Takahashi;Jing;B. Gu;Y. Kawazoe
采用全势能和全电子从头计算方法，对C60分子晶体的低温简单立方相（空间群）进行了电子结构计算.在特殊的k点，能隙的大小，和带宽的简并度已被发现是敏感的晶体中的富勒烯的取向。结果表明，大卫等人提出的空间群围绕[111]方向旋转-22°的结构比空间群旋转角度相同的结构更稳定.
An electronic structure calculation with full-potential and all-electron ab initio formalism is performed for hypothetical low-temperature simple cubic phases ( and space groups) of C60 molecular crystal, in which every molecule is orientationally freezed. The degeneracies at special k-points, the magnitudes of energy gaps, and the widths of bands have been found to be sensitive to the orientation of the fullerenes in the crystal. Our result suggests that the structure with space group with –22° rotation around [111] directions, which David et al. proposed, is more stable compared to the structure with space group with the same rotation angle.