Pressure and temperature dependence of the structural, elastic and thermodynamic properties of potassium telluride: First-principles calculations

被引：43
|
作者：
Tayebi, Nadjia [1 ]
Bidai, Kada [1 ]
Ameri, Mohammed [1 ]
Amel, Slamani [1 ]
Ameri, Ibrahim [2 ]
Al-Douri, Y. [3 ]
Varshney, Dinesh [4 ]
机构：
[1] Univ Djilali Liabes Sidi Bel Abbes, LPCMA, Sidi Bel Abbes 22000, Algeria
[2] Univ Djillali Liabes Sidi Bel Abbes, Fac Exact Sci, Dept Phys, POB 089, Sidi Bel Abbes 22000, Algeria
[3] Univ Djillali Liabes Sidi Bel Abbes, Fac Sci, Phys Dept, Sidi Bel Abbes 22000, Algeria
[4] Devi Ahilya Univ, Sch Phys, Mat Sci Lab, Vigyan Bhavan, Khandwa Rd Campus, Indore 452001, Madhya Pradesh, India
来源：
CHINESE JOURNAL OF PHYSICS | 2017年 / 55卷 / 03期
关键词：
Anti-fluorite; Potassium telluride; FP-LAPW; Structural Thermodynamics; GROUND-STATE PROPERTIES; ELECTRONIC-STRUCTURE; M LI; OPTICAL-PROPERTIES; THERMAL-EXPANSION; ALKALINE-EARTH; SOLIDS; SE; NA; SELENIDES;
D O I：
10.1016/j.cjph.2016.09.010
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The structural, elastic and thermodynamic properties of K-2 Te have been studied by the FP-APW | lo method as implemented in the WIEN2k code. The exchange-correlation potential is treated by the generalized gradient approximation within the scheme of Perdew, Burke and Ernzerhof (GGA-PBE). The structural parameters are in good agreement with the available experimental and theoretical results. The Young's and shear modulus, and Poisson ratio have been calculated. The elastic constants and thermodynamic quantities under pressure and temperature are also calculated and elaborated. (C) 2017 The Physical Society of the Republic of China ( Taiwan). Published by Elsevier B.V. All rights reserved.
引用
收藏
页码：769 / 779
页数：11
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