Defects in mercuric iodide: an APW investigation

被引：15

作者：

Ayres, F

Machado, WVM

Justo, JF

Assali, LVC

机构：

[1] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil

[2] Univ Sao Paulo, Escola Politecn, BR-05424970 Sao Paulo, Brazil

来源：

PHYSICA B-CONDENSED MATTER | 2003年 / 340卷

关键词：

mercuric iodide; high-energy detectors; HgI2; APW plus lo methods;

D O I：

10.1016/j.physb.2003.09.236

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We carried a theoretical investigation on the structural and electronic properties of mercuric iodide in the red tetragonal crystalline phase, and its respective intrinsic defects. The calculations were performed using the total energy spin-polarized augmented plane wave method and the generalized gradient approximation, considering full atomic relaxation. The results were compared to available experimental data. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：918 / 922

页数：5

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