Structural and electronic properties of glassy GeSe2 surfaces

被引：50

作者：

Zhang, XD ^{[1
]}

Drabold, DA ^{[1
]}

机构：

[1] Ohio Univ, Dept Phys & Astron, Condensed Matter & Surface Sci Program, Athens, OH 45701 USA

来源：

PHYSICAL REVIEW B | 2000年 / 62卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.62.15695

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report first-principles structural models of surfaces of glassy GeSe2 (g-CeSe2). The structural properties of bulk and surface g-GeSe2 are compared with recent experimental data. The first diffraction peaks in the partial structure factors are accurately reproduced in both the surface and bulk models. We also examine the transition of the local bonding environment from the bulk to the surface. The surface reconstruction involves creation of several edge-sharing tetrahedra and electronic states are easily delocalized through rings formed in the reconstruction.

引用

页码：15695 / 15701

页数：7

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