Maximally-localized Wannier functions for disordered systems: Application to amorphous silicon

被引：294

作者：

Silvestrelli, PL

Marzari, N

Vanderbilt, D

Parrinello, M

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

[2] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

来源：

SOLID STATE COMMUNICATIONS | 1998年 / 107卷 / 01期

关键词：

disordered systems; semiconductors; point defects; electronic states (localized);

D O I：

10.1016/S0038-1098(98)00175-6

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This study represents, to our knowledge, the first application of the Wannier-function analysis to a disordered system. Our results show that, in the presence of disorder, this method is extremely helpful in providing an unambiguous picture of the bond distribution. In particular, defect configurations can be studied and characterized with a novel degree of accuracy that was not available before. (C) 1998 Elsevier Science Ltd. All rights reserved.

引用

页码：7 / 11

页数：5

共 40 条

[1]

ADLER D, 1978, PHYS REV LETT, V25, P1755

[2] MODEL FOR ELECTRONIC-STRUCTURE OF AMORPHOUS-SEMICONDUCTORS [J].