Relaxation and electronic surface states of rhodium surfaces

被引：12

作者：

Eichler, A ^{[1
]}

Hafner, J ^{[1
]}

Kresse, G ^{[1
]}

Furthmuller, J ^{[1
]}

机构：

[1] VIENNA TECH UNIV,INST THEORET PHYS,CTR COMPUTAT MAT SCI,A-1040 VIENNA,AUSTRIA

来源：

SURFACE SCIENCE | 1996年 / 352卷

关键词：

density functional calculations; low index single crystal surfaces; metallic surfaces; rhodium; surface electronic phenomena; surface energy; surface relaxation and reconstruction;

D O I：

10.1016/0039-6028(95)01231-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present investigations of the structural and electronic properties of the low-index surfaces of rhodium based on selfconsistent ab initio local-density-functional calculations. Our technique is based on ultra-soft pseudopotentials, a preconditioned conjugate-gradient technique for the calculation of the electronic ground-state and of the Hellmann-Feynman forces, and a conjugate-gradient approach for the optimization of the atomic structure. For the (111), (100), and (110) surfaces inward relaxations of the top layer by -1.7 +/- 0.2, -3.8 +/- 0.2, and -9.8 +/- 0.6%, and an oscillatory decreasing relaxation of the deeper layers are predicted. A detailed analysis of electronic surface states is presented.

引用

页码：689 / 692

页数：4

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