STRUCTURAL, MECHANICAL AND THERMODYNAMIC PROPERTIES UNDER PRESSURE EFFECT OF RUBIDIUM TELLURIDE: FIRST PRINCIPLE CALCULATIONS

被引：44

作者：

Bidai, K. ^{[1
]}

Ameri, M. ^{[1
,2
]}

Ameri, I. ^{[2
]}

Bensaid, D. ^{[1
]}

Slamani, A. ^{[1
]}

Zaoui, A. ^{[3
]}

Al-Douri, Y. ^{[4
]}

机构：

[1] Univ Djilali Liabes Sidi Bel Abbes, LPCMA, Sidi Bel Abbes 22000, Algeria

[2] Univ Djillali Liabes Sidi Bel Abbes, Phys Dept, Fac Sci, Sidi Bel Abbes 22000, Algeria

[3] Univ Djilali Liabes Sidi Bel Abbes, Phys Computat Mat, Sidi Bel Abbes 22000, Algeria

[4] Univ Malaysia Perlis, Inst Nano Elect Engn, Kangar, Perlis Malaysia, Malaysia

来源：

ARCHIVES OF METALLURGY AND MATERIALS | 2017年 / 62卷 / 02期

关键词：

Anti-fluorite: Rb2Te; FP-LAPW; GGA; Structural properties; Thermodynamics properties; Elastic constants; ALKALI-METAL TELLURIDES; M LI; 1ST-PRINCIPLES; NA; TE; RB; CHALCOGENIDES; SELENIDES; SOLIDS; RB2TE;

D O I：

10.1515/amm-2017-0127

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

First-principles density functional theory calculations have been performed to investigate the structural, elastic and thermodynamic properties of rubidium telluride in cubic anti-fluorite (anti-CaF2-type) structure. The calculated ground-state properties of Rb2Te compound such as equilibrium lattice parameter and bulk moduli are investigated by generalized gradient approximation (GGA-PBE) that are based on the optimization of total energy. The elastic constants, Young's and shear modulus, Poisson ratio, have also been calculated. Our results are in reasonable agreement with the available theoretical and experimental data. The pressure dependence of elastic constant and thermodynamic quantities under high pressure are also calculated and discussed.

引用

页码：865 / 871

页数：7

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