Enhancement of surface hardness: Boron on diamond (111)

被引：18
作者：
Han, SW [1 ]
Ihm, J
Louie, SG
Cohen, ML
机构：
[1] Seoul Natl Univ, Dept Phys, Seoul 151742, South Korea
[2] Seoul Natl Univ, Ctr Theoret Phys, Seoul 151742, South Korea
[3] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA
[4] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA
来源：
PHYSICAL REVIEW LETTERS | 1998年 / 80卷 / 05期
关键词：
D O I：
10.1103/PhysRevLett.80.995
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We have performed ab initio pseudopotential calculations for the diamond (111) surface with nitrogen or boron replacing the surface carbon atoms. Surface boron atoms form planar sp(2) bonds with carbon atoms and the compressive stress from the underlying bulk diamond lattice squeezes the B-C bonds significantly. Bulk and shear moduli in the surface region increase substantially, surpassing those of bulk diamond. In contrast, for the nitrogen-covered surface, N-C bonds are elongated because of the tensile stress from bulk diamond and the elastic stiffness decreases. [S0031-9007(97)05216-2].
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页码：995 / 998
页数：4
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