First-principles investigations of electronic and mechanical properties for stable Ge2Sb2Te5 with van der Waals corrections

被引：53

作者：

Sa, Baisheng ^{[1
,2
]}

Zhou, Jian ^{[2
,3
]}

Ahuja, Rajeev ^{[1
,4
]}

Sun, Zhimei ^{[2
,3
]}

机构：

[1] Royal Inst Technol, Dept Mat & Engn, S-10044 Stockholm, Sweden

[2] Xiamen Univ, Coll Mat, Dept Mat Sci & Engn, Xiamen 361005, Peoples R China

[3] Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China

[4] Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, S-75120 Uppsala, Sweden

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 82卷

基金：

中国国家自然科学基金; 美国国家科学基金会;

关键词：

Ge2Sb2Te5; Phase-change materials; Van der Waals-type bonding; Hybrid functions; PHASE-CHANGE MATERIALS; DENSITY; DIFFRACTION; CRYSTALS;

D O I：

10.1016/j.commatsci.2013.09.026

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The Te-Te weak van der Waals-type bonding plays an important role in Ge2Sb2Te5, a widely investigated phase-change material and a potential topological insulator. In this work, we have studied the electronic and mechanical properties of stable Ge2Sb2Te5 using ab initio calculations with the van der Waals corrections. The results show that the van der Waals corrections combined with hybrid functions improve the descriptions of the electronic structure of stable Ge2Sb2Te5. The band gap of similar to 0.5 eV in very good agreement with the experimental value for stable Ge2Sb2Te5 has been successfully reproduced. Furthermore, we have predicted the elastic constants and mechanical properties of stable trigonal Ge2Sb2Te5. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：66 / 69

页数：4

共 42 条

[1] Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections [J].