ATOMIC AND ELECTRONIC-STRUCTURES OF THE 90-DEGREES PARTIAL DISLOCATION IN SILICON

被引:178
作者
BIGGER, JRK
MCINNES, DA
SUTTON, AP
PAYNE, MC
STICH, I
KINGSMITH, RD
BIRD, DM
CLARKE, LJ
机构
[1] UNIV OXFORD, DEPT MAT, PARKS RD, OXFORD OX1 3PH, ENGLAND
[2] UNIV CAMBRIDGE, CAVENDISH LAB TCM, CAMBRIDGE CBB 0HE, ENGLAND
[3] RUTGERS STATE UNIV, DEPT PHYS & ASTRON, PISCATAWAY, NJ 08855 USA
[4] UNIV BATH, SCH PHYS, BATH BA2 7AY, AVON, ENGLAND
[5] UNIV EDINBURGH, EDINBURGH PARALLEL COMP CTR, EDINBURGH EH9 3JZ, MIDLOTHIAN, SCOTLAND
[6] SLOVAK ACAD SCI, INST INORGAN CHEM, CS-84236 BRATISLAVA, CZECHOSLOVAKIA
关键词
D O I
10.1103/PhysRevLett.69.2224
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Two reconstructions of the 90-degrees partial dislocation core in silicon have been investigated using ab initio total-energy pseudopotential calculations. The asymmetric fourfold-coordinated configuration is shown to be stable and to be associated with only shallow states in the band gap. The symmetric quasi-fivefold-coordinated configuration is found to be metastable and to be associated with states that span the band gap. These results are reproduced with tight-binding Hamiltonians if the range of hopping integrals is restricted to include no more than four nearest neighbors.
引用
收藏
页码:2224 / 2227
页数:4
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