A SELF-CONSISTENT SURFACE-GREEN-FUNCTION (SSGF) METHOD

被引:108
作者
SCHEFFLER, M
DROSTE, C
FLESZAR, A
MACA, F
WACHUTKA, G
BARZEL, G
机构
[1] VEREINIGTE ALUMINIUMWERKE, W-5300 BONN, GERMANY
[2] UNIV WURZBURG, INST PHYS, W-8700 WURZBURG, GERMANY
[3] CZECHOSLOVAK ACAD SCI, INST PHYS, CS-18040 PRAGUE 8, CZECHOSLOVAKIA
[4] SWISS FED INST TECHNOL, PHYS ELEKT LAB, HPT, CH-8093 ZURICH, SWITZERLAND
关键词
D O I
10.1016/0921-4526(91)90426-F
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We describe the basic aspects of a new, self-consistent Green-function method which allows to calculate the density of states, electron density, and related quantities for a localized perturbation (e.g. an isolated adsorbate or an intrinsic surface defect) at a crystal surface. The method is based on the density-functional theory and combines several ideas from recent theoretical developments, as, for example, from the layer-KKR Green-function method, from ab-initio pseudopotential theory, and from the self-consistent defect-Green-function method. Two applications of the method are presented (S on Pd(100) and Na on Al(100)) in order to demonstrate its efficiency and to address a recent controversial discussion concerning the nature of the bonding of alkali adsorbates on metals at very low coverage (THETA --> 0).
引用
收藏
页码:143 / 153
页数:11
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