High pressure study of structural, electronic, elastic, and vibrational properties of NaNb3O8

被引：3

作者：

Babesse, K. ^{[1
,3
]}

Hammoutene, D. ^{[1
]}

Rodriguez-Hernandez, P. ^{[2
,3
]}

Munoz, A. ^{[2
,3
]}

Kassali, K. ^{[4
]}

Nedjar, R. ^{[5
]}

机构：

[1] Univ Sci & Technol Houari Boumediene, Fac Chem, Lab Thermodynam & Mol Modelisat, BP32, Algiers 16111, Algeria

[2] Univ La Laguna, Inst Mat & Nanotecnol, MALTA Consolider Team, Tenerife, Spain

[3] Univ La Laguna, Dept Fis, Tenerife, Spain

[4] Univ Ferhat Abbas Setif, Lab Optoelect & Composants, Dept Phys, Setif 19000, Algeria

[5] USTHB, Fac Chim, Lab Sci Mat, BP 32, Algiers 16111, Algeria

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2017年 / 725卷

关键词：

Oxide materials; Elasticity; Electronic band structure; Phonons; High pressure; ab initio computer simulations; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; AB-INITIO; THERMODYNAMIC PROPERTIES; CRYSTALS; STABILITY; SYSTEM; 1ST-PRINCIPLES; INSTABILITIES; EQUILIBRIA;

D O I：

10.1016/j.jallcom.2017.07.231

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, the structural, electronic, elastic and vibrational properties of orthorhombic Pmnm NaNb3O8 are investigated by means of ab initio total energy calculations. The obtained structural parameters are in good agreement with experimental data available at zero pressure. Furthermore, we study the pressure dependence of lattice parameters, bond lengths and bulk moduli of the constituent polyhedra. The electronic band structure is discussed from the density of states and the gap evolution under pressure is analyzed. The change of the elastic constants and the major elastic moduli, with the pressure are described, and several anisotropy indices are evaluated. Frequency, symmetry, pressure coefficients and Gruneisen parameters of phonon modes are reported. We discuss also the mechanical and dynamical stability and we conclude that the compound is dynamically unstable above 5.7 GPa. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：773 / 782

页数：10

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