BANDS AND BONDS OF B-12

被引:70
作者
LEE, S
BYLANDER, DM
KLEINMAN, L
机构
[1] Department of Physics, University of Texas
来源
PHYSICAL REVIEW B | 1990年 / 42卷 / 02期
关键词
D O I
10.1103/PhysRevB.42.1316
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Using an expansion of 2870 plane waves, we have performed ab initio calculations of the energy bands, equilibrium lattice constants and atomic positions, and cohesive energy of B12. We find an indirect gap of 1.427 eV and a direct gap of 1.780 eV. The lattice constants and atomic positions are in good agreement with x-ray data, and charge-density contour plots reveal strong intraicosahedral and interplanar intericosahedral bonding but weak intraplanar intericosahedral bonding. © 1990 The American Physical Society.
引用
收藏
页码:1316 / 1320
页数:5
相关论文
共 13 条