Deriving accurate work functions from thin-slab calculations

被引：188

作者：

Fall, CJ ^{[1
]}

Binggeli, N

Baldereschi, A

机构：

[1] Inst Romand Rech Numer Phys Mat, IRRMA, CH-1015 Lausanne, Switzerland

[2] Ecole Polytech Fed Lausanne, Inst Phys Appl, CH-1015 Lausanne, Switzerland

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1999年 / 11卷 / 13期

关键词：

D O I：

10.1088/0953-8984/11/13/006

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Quantum-size effects have been shown to influence significantly the determination of work functions from thin-slab calculations. We show here that a technique based on macroscopic averages can be used to reduce such effects and determine more precisely the work functions of metals from ab initio thin-film calculations. The technique combines the mean electrostatic potential step across the slab surface with the Fermi energy of a bulk crystal. The method is applied to Al(100) slabs containing 1-14 atomic layers.

引用

页码：2689 / 2696

页数：8

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