ELECTRONIC STRUCTURE OFC60SIMPLE CUBIC PHASE BY FULL-POTENTIAL MIXED-BASIS BAND CALCULATION

Kaoru Ohno, Yutaka Maruyama, Manabu Takahashi, Jing-Zhi Yu, Bing-Lin Gu and Yoshiyuki Kawazoe
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Kaoru Ohno: Institute for Materials Research, Tohoku University, Sendai 980–77, Japan
Yutaka Maruyama: Institute for Materials Research, Tohoku University, Sendai 980–77, Japan
Manabu Takahashi: Institute for Materials Research, Tohoku University, Sendai 980–77, Japan
Jing-Zhi Yu: Institute for Materials Research, Tohoku University, Sendai 980–77, Japan
Bing-Lin Gu: Institute for Materials Research, Tohoku University, Sendai 980–77, Japan
Yoshiyuki Kawazoe: Institute for Materials Research, Tohoku University, Sendai 980–77, Japan

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 735-740

Abstract: An electronic structure calculation with full-potential and all-electron ab initio formalism is performed for hypothetical low-temperature simple cubic phases ($Pn\bar 3$and$Pa\bar 3$space groups) ofC60molecular crystal, in which every molecule is orientationally freezed. The degeneracies at specialk-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$Pa\bar 3$space group with –22° rotation around [111] directions, which David et al. proposed, is more stable compared to the structure with$Pn\bar 3$space group with the same rotation angle.

Date: 1996
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DOI: 10.1142/S0218625X96001327

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