Theoretical study of the structural, electronic and vibrational properties of CdIn2Te4

被引：6

作者：

Fuentes-Cabrera, M ^{[1
]}

Dong, JJ

Sankey, OF

机构：

[1] Arizona State Univ, Dept Phys & Astron, Tempe, AZ 85287 USA

[2] Arizona State Univ, Mat Res Ctr, Tempe, AZ 85287 USA

来源：

THIN SOLID FILMS | 2000年 / 373卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

band structure; phase transitions; Raman scattering; semiconductors;

D O I：

10.1016/S0040-6090(00)01082-8

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural, electronic and vibrational properties of the ordered-vacancy compound CdIn2Te4 have been studied theoretically in three phases. They are the tetragonal I (4) over bar and I (4) over bar 2m phases, and a potential high-pressure Fd (3) over barm phase. We found that: (i) the I (4) over bar and I (4) over bar 2m phases were virtually identical in total energy; (ii) a high pressure phase transition from either tetragonal phase to the Fd (3) over barm phase was unlikely; and (iii) the tetragonal phases were semiconducting with a direct band gap, while the Fd (3) over barm phase was metallic. We calculated the Raman and IR modes for the I (4) over bar 2m phase and compared these with experimental values. (C) 2000 Elsevier Science S.A. All rights reserved.

引用

页码：19 / 22

页数：4

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