The Third-Order Elastic Moduli and Debye Temperature of SrFe2As2 and BaFe2As2: a First-Principles Study

被引：11
|
作者：
Wen, Yufeng [1 ,2 ]
Wu, Donglan [1 ,2 ]
Cao, Renping [1 ,2 ]
Liu, Lili [3 ]
Song, Lin [4 ]
机构：
[1] Jinggangshan Univ, Inst Atom Mol Phys & Funct Mat, Jian 343000, Jiangxi, Peoples R China
[2] Jinggangshan Univ, Sch Math Sci & Phys, Jian 343000, Jiangxi, Peoples R China
[3] Chongqing Three Gorges Univ, Dept Phys, Wanzhou 404100, Peoples R China
[4] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China
来源：
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM | 2017年 / 30卷 / 07期
关键词：
SrFe2As2; BaFe2As2; Elastic properties; Pressure; First-principles; MOLECULAR-DYNAMICS; SUPERCONDUCTIVITY; ANISOTROPY; CONSTANTS; RE;
D O I：
10.1007/s10948-017-4006-8
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The second- and third-order elastic constants of SrFe2As2 and BaFe2As2 with tetragonal structure are investigated by the first-principles methods combined with homogeneous deformation theory. The effective second-order elastic constants are obtained from the second- and third-order elastic constants for SrFe2As2 and BaFe2As2. Based on the effective second-order elastic constants, the phase stabilities and the Debye temperature of SrFe2As2 and BaFe2As2 have been investigated. It is predicted that SrFe2As2 and BaFe2As2 with tetragonal structure are not mechanically stable above 12.70 and 14.28 GPa, respectively, which agree with the available experimental and theoretical values.
引用
收藏
页码：1749 / 1756
页数：8
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