The inclusion of experimental information in first principles modelling of materials

被引：15

作者：

Biswas, P ^{[1
]}

Tafen, DN ^{[1
]}

Atta-Fynn, R ^{[1
]}

Drabold, D ^{[1
]}

机构：

[1] Ohio Univ, Dept Phys & Astron, Athens, OH 45701 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2004年 / 16卷 / 44期

关键词：

D O I：

10.1088/0953-8984/16/44/014

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous silicon and glassy GeSe2. The structural, vibrational and electronic properties of the models are found to be in agreement with experimental results. The method is general and can be extended-to other complex materials.

引用

页码：S5173 / S5182

页数：10

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