Gap formation and defect states in tetrahedral amorphous carbon

被引：45
作者：
Drabold, DA
Fedders, PA
Grumbach, MP
机构：
[1] WASHINGTON UNIV,DEPT PHYS,ST LOUIS,MO 63130
[2] ARIZONA STATE UNIV,DEPT PHYS & ASTRON,TEMPE,AZ 85287
来源：
PHYSICAL REVIEW B | 1996年 / 54卷 / 08期
关键词：
D O I：
10.1103/PhysRevB.54.5480
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present a model of tetrahedral amorphous carbon (with density 3.0 g cm(-3)) obtained from self-consistent plane-wave (Car-Parrinello) methods. This model is closely related to one we presented earlier [Phys. Rev. B 49, 16 415 (1994)], except for an even greater tendency toward sp(2) pi pair and chain formation. We also discuss, in general terms, appropriate means for comparing models generated with different methods and emphasize the need for a proper relaxation of ionic coordinates.
引用
收藏
页码：5480 / 5484
页数：5
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