Bonding and diffusion of Ba on a Si(001) reconstructed surface

被引：33

作者：

Wang, J

Hallmark, JA

Marshall, DS

Ooms, WJ

Ordejón, P

Junquera, J

Sánchez-Portal, D

Artacho, E

Soler, JM

机构：

[1] Phoenix Corp Res Labs, Tempe, AZ 85284 USA

[2] Univ Oviedo, Dept Fis, E-33007 Oviedo, Spain

[3] Univ Autonoma Madrid, Dept Fis Mat Condensada C3, E-28049 Madrid, Spain

来源：

PHYSICAL REVIEW B | 1999年 / 60卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.60.4968

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Bonding and diffusion of a Ba adatom on a Si(001) surface have been studied using first-principles density-functional calculations. It is found that the favorable bonding site of the adatom is the fourfold site located in the trough between Si dimer rows. The bonding between Ba adatom and the surface is shown to be only slightly ionic in character, with a small charge transfer from Ba to the substrate, and with an important covalent component. The calculated jumping rates show a strongly anisotropic diffusivity of Ba on the surface. [S0163-1829(99)00423-3].

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页码：4968 / 4971

页数：4

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