First-principles investigations of electronic and mechanical properties for stable Ge2Sb2Te5 with van der Waals corrections
First-principles investigations of electronic and mechanical properties for stable Ge2Sb2Te5 with van der Waals corrections
复制标题
通过范德华修正对稳定 Ge2Sb2Te5 的电子和机械性能进行第一性原理研究
DOI：
10.1016/j.commatsci.2013.09.026
复制
发表时间：
2014-02-01
影响因子：
3.3
通讯作者：
Sun, Zhimei
中科院分区：
文献类型：
--
作者：
Sa, Baisheng;Zhou, Jian;Sun, Zhimei
Te-Te弱van der Waals键在Ge2Sb2Te5中起着重要作用，Ge2Sb2Te5是一种被广泛研究的相变材料，也是一种潜在的拓扑绝缘体。在这项工作中，我们用范德华修正的从头算方法研究了稳定的Ge2Sb2Te5的电子和力学性质。结果表明，范德华修正结合混合函数改进了对稳定的Ge2Sb2Te5电子结构的描述。成功地重现了接近0.5 eV的带隙，与稳定的Ge2Sb2Te5的实验值很好地吻合。此外，我们还预测了稳定的三角晶体Ge2Sb2Te5的弹性常数和力学性质。(C)2013爱思唯尔B.V.保留所有权利。
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.