First-principles study of 5H-BN

被引：11
|
作者：
Kobayashi, Kazuaki [1 ]
Komatsu, Shojiro [1 ]
机构：
[1] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050044, Japan
来源：
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2007年 / 76卷 / 11期
关键词：
5H-BN; first-principles; electronic band structure; indirect band gap;
D O I：
10.1143/JPSJ.76.113707
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We calculated the electronic and lattice properties of 5H-BN and related phases. 5H-BN is an sp(3) bonded compound as 2H-BN (wurtzite BN) and 3C-BN (cubic BN). This is a hexagonal layered structure which is determined uniquely. The lattice properties were optimized automatically by the first-principles molecular dynamics (FPMD) method. The calculated lattice properties agree well with experimental results. A calculated electronic band structure of 5H-BN is non-metallic and its band gap is indirect. Valence band maximum (VBM)-conduction band minimum (CBM) of 5H-BN is Gamma-L.
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页数：4
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