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Plane-wave pseudopotential study on mechanical and electronic properties for group III-V binary phases

Published online by Cambridge University Press:  11 February 2011

S. Q. Wang  and
H. Q. Ye
S. Q. Wang
Affiliation:
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016, P. R. China
H. Q. Ye
Affiliation:
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016, P. R. China
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Abstract

The result of first-principles density functional calculations of the bulk modulus and related structural and electronic properties of the total 25 group III-V binary phases with zinc-blende and wurtzite structures are presented. The behavior of energy band structure variation under high pressures is also studied. It is found that the bulk modulus is more sensitive to the local atom configuration than the lattice structure. The crystallographic geometry plays an important role in the electronic property of these phases.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 743: Symposium L – GaN and Related Alloys , 2002 , L11.38
Copyright
Copyright © Materials Research Society 2003

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References

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