ABINITIO STUDY OF SI(111) SQUARE-ROOT-3XSQUARE-ROOT-3-SN USING MOLECULAR-DYNAMICS TOTAL ENERGY METHODS

被引：10

作者：

RAMCHURN, SK

BIRD, DM

BULLETT, DW

机构：

[1] Sch. of Phys., Bath Univ.

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1990年 / 2卷 / 36期

关键词：

D O I：

10.1088/0953-8984/2/36/006

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

An ab-initio relaxation of the Si(111) square root 3* square root 3-Sn structure is performed. The LDA total energy is minimized using the molecular dynamics method of Car and Parrinello (1985), with the inclusion of separable nonlocal pseudopotentials. The pseudopotential implementation is discussed in detail. Competing sites for the Sn adatom are investigated. Results agree well with recent X-ray diffraction experiments.

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页码：7435 / 7443

页数：9

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