Ab initio study of structural, elastic and vibrational properties of praseodymium chalcogenides

被引：3
|
作者：
Kocak, B. [1 ]
Ciftci, Y. O. [1 ]
Colakoglu, K. [1 ]
Deligoz, E. [2 ]
机构：
[1] Gazi Univ, Dept Phys, TR-06500 Ankara, Turkey
[2] Aksaray Univ, Dept Phys, TR-68100 Aksaray, Turkey
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2011年 / 50卷 / 07期
关键词：
PrS; PrSe; PrTe; Structural properties; Elastic properties; Vibrational properties; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MONOCHALCOGENIDES; CONSTANTS; PRESSURE; METALS; MONOPNICTIDES; TEMPERATURE;
D O I：
10.1016/j.commatsci.2011.01.040
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in Vienna Ab-initio Simulation Package (VASP) code have been used to calculate structural, elastic and lattice dynamical properties of praseodymium chalcogenides: PrS, PrSe and PrTe. The structural properties are performed in five different crystal structures: NaCl (space group Fm3m(225)), CsCl (space group Pm3m(221)), ZB (space group F43m(216)), WC (space group P6m2(187)) and CuAu (P4/mmm(123)). Our results showed that these chalcogenides are stable in NaCl phase which are in agreement with the experimental works. The phonon dispersion curves are showed that the gap between the optic and acoustic branches decreases on going from PrS to PrTe. We have also estimated some thermodynamical properties such as entropy and heat capacity at the temperature range 0-1000 K. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：1958 / 1964
页数：7
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