Bonding of hydrogen in crystalline boron nitride

被引：3
|
作者：
Widany, J
Sternberg, M
Frauenheim, T
机构：
[1] Technische Universität, Institut für Physik
来源：
SOLID STATE COMMUNICATIONS | 1997年 / 102卷 / 06期
关键词：
D O I：
10.1016/S0038-1098(97)00067-7
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We investigate the nature of hydrogen bonding in cubic (c-BN) and hexagonal boron nitride (h-BN) using a density-functional based nonorthogonal tight-binding scheme. By conjugate gradient methods, we determine stable and metastable bonding positions in fully geometrically optimized crystalline bulk supercells. We describe the geometries and electronic bonding properties in detail and classify the energetic order of the various defects. (C) 1997 Elsevier Science Ltd.
引用
收藏
页码：451 / 455
页数：5
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