Bond-rotation versus bond-contraction relaxation of (110) surfaces of group-III nitrides

被引：59

作者：

Grossner, U ^{[1
]}

Furthmuller, J ^{[1
]}

Bechstedt, F ^{[1
]}

机构：

[1] Friedrich Schiller Univ, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.58.R1722

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The rotation-relaxation model with large layer-rotation angles of about 30 degrees is well accepted for the (110) cleavage surfaces of ordinary m-V compounds. We examine this model for the group-III nitrides BN, AlN, GaN, and InN with larger covalency and polarity of the bonds. Well converged ab initio calculations using a plane-wave pseudopotential method suggest a tendency for a bond-contraction relaxation where the buckling and the zigzag character of the III-N chains parallel to [1 (1) over bar 0] are reduced. The resulting geometries, energetics, and electronic structures are analyzed in terms of bond strength and bond ionicity.

引用

页码：R1722 / R1725

页数：4

共 24 条

[11] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11169 - 11186
[12] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS
KRESSE, G
HAFNER, J
[J]. PHYSICAL REVIEW B, 1993, 47 (01): : 558 - 561
[13] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) : 15 - 50
[14] Monch W, 1995, SEMICONDUCTOR SURFAC
[15] Theory of GaN(10(1)over-bar-0) and (11(2)over-bar-0) surfaces
Northrup, JE
Neugebauer, J
[J]. PHYSICAL REVIEW B, 1996, 53 (16): : 10477 - 10480
[16] Theoretical study of nonpolar surfaces of aluminum nitride: Zinc blend (110) and wurtzite (10(1)over-bar-0)
Pandey, R
Zapol, P
Causa, M
[J]. PHYSICAL REVIEW B, 1997, 55 (24): : 16009 - 16012
[17] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS
PERDEW, JP
ZUNGER, A
[J]. PHYSICAL REVIEW B, 1981, 23 (10): : 5048 - 5079
[18] RAPEWICZ K, 1997, PHYS REV B, V56, P12725
[19] AB-INITIO CALCULATIONS OF SIC(110) AND GAAS(110) SURFACES - A COMPARATIVE-STUDY AND THE ROLE OF IONICITY
SABISCH, M
KRUGER, P
POLLMANN, J
[J]. PHYSICAL REVIEW B, 1995, 51 (19) : 13367 - 13380
[20] Reconstructions of the GaN(000(1)over-bar) surface
Smith, AR
Feenstra, RM
Greve, DW
Neugebauer, J
Northrup, JE
[J]. PHYSICAL REVIEW LETTERS, 1997, 79 (20) : 3934 - 3937

← 1 2 3 →