TY - JOUR
T1 - Electronic structure of C60 simple cubic phase by full-potential mixed-basis band calculation
AU - Ohno, Kaoru
AU - Maruyama, Yutaka
AU - Takahashi, Manabu
AU - Yu, Jing Zhi
AU - Gu, Bing Lin
AU - Kawazoe, Yoshiyuki
PY - 1996/2
Y1 - 1996/2
N2 - An electronic structure calculation with full-potential and all-electron ab initio formalism is performed for hypothetical low-temperature simple cubic phases (Pn3 and Pa3 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 Pa3 space group with -22° rotation around [111] directions, which David et al. proposed, is more stable compared to the structure with Pn3 space group with the same rotation angle.
AB - An electronic structure calculation with full-potential and all-electron ab initio formalism is performed for hypothetical low-temperature simple cubic phases (Pn3 and Pa3 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 Pa3 space group with -22° rotation around [111] directions, which David et al. proposed, is more stable compared to the structure with Pn3 space group with the same rotation angle.
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U2 - 10.1142/S0218625X96001327
DO - 10.1142/S0218625X96001327
M3 - Article
AN - SCOPUS:0000024892
VL - 3
SP - 735
EP - 740
JO - Surface Review and Letters
JF - Surface Review and Letters
SN - 0218-625X
IS - 1
ER -