First principle study of mechanical stability and thermodynamic properties of anti-fluorite Li2O and Rb2O under pressure and temperature effect

被引：42

作者：

Bidai, Kada ^{[1
]}

Ameri, Mohammed ^{[1
]}

Zaoui, Ali ^{[2
]}

Ameri, Ibrahim ^{[3
]}

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

机构：

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

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

[3] Univ Djillali Liabes Sidi Bel Abbes, Fac Exact Sci, Dept Phys, POB 089, Sidi Bel Abbes 22000, Algeria

[4] Univ Malaysia Perlis, Inst Nono Elect Engn, Kangar 0100, Perlis, Malaysia

来源：

CHINESE JOURNAL OF PHYSICS | 2016年 / 54卷 / 05期

关键词：

Anti-fluorite: Li2O and Rb2O; FP-LAPW; GGA; Structural properties; Thermodynamics properties; Elastic constants; ELECTRON MOMENTUM SPECTROSCOPY; ATOMIC ORBITALS CALCULATION; ALKALI-METAL OXIDES; ELASTIC PROPERTIES; LITHIUM-OXIDE; LINEAR COMBINATION; HARTREE-FOCK; AB-INITIO; 1ST-PRINCIPLES; POTASSIUM;

D O I：

10.1016/j.cjph.2016.08.010

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structural, elastic and thermodynamic properties of Li2O and Rb2O have been made using FP-APW + lo method as implemented in the WIEN2k code. Some ground state properties such as lattice constant, bulk modulus, pressure derivative of the bulk modulus, and elastic constants are in good agreement with the available experimental results and theoretical data. Moreover, the temperature and pressure thermodynamic properties of Li2O and Rb2O, from 0 to 1200 K are evaluated through the use of quasi-harmonic Debye model. Finally the thermodynamic quantities under high pressure and temperature are also calculated and discussed. (C) 2016 The Physical Society of the Republic of China (Taiwan). Published by Elsevier B. V. All rights reserved.

引用

页码：678 / 694

页数：17

共 52 条

[1] FIRST-PRINCIPLES STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ALKALI METAL CHALCOGENIDES: M2CH [M: LI, NA, K, RB; CH: O, S, SE, TE] [J].

Alay-E-Abbas, S. M. ;

Sabir, N. ;

Saeed, Y. ;

Shaukat, A. .

INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2011, 25 (29) :3911-3925

[2] Optoelectronic Properties, Elastic Moduli and Thermoelectricity of SrAlGa: An Ab Initio Study [J].

Ali, Roshan ;

Murtaza, G. ;

Takagiwa, Y. ;

Khenata, R. ;

Uddin, Haleem ;

Ullah, H. ;

Khan, S. A. .

CHINESE PHYSICS LETTERS, 2014, 31 (04)

[3]

[Anonymous], 1964, PHY REV

[4] AUGER AND X-RAY PHOTOELECTRON SPECTROSCOPIC STUDY OF SODIUM METAL AND SODIUM OXIDE [J].

BARRIE, A ;

STREET, FJ .

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1975, 7 (01) :1-31

[5] ALKALI-METAL OXIDES .1. MOLECULAR AND CRYSTAL-FIELD EFFECTS IN PHOTOEMISSION [J].

BERTEL, E ;

NETZER, FP ;

ROSINA, G ;

SAALFELD, H .

PHYSICAL REVIEW B, 1989, 39 (09) :6082-6086

[6]

Blaha P., 2001, Calculating Cryst. Prop., V60

[7] GIBBS:: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model [J].

Blanco, MA ;

Francisco, E ;

Luaña, V .

COMPUTER PHYSICS COMMUNICATIONS, 2004, 158 (01) :57-72

[8]

Blanco MA, 1996, J MOL STRUC-THEOCHEM, V368, P245, DOI 10.1016/S0166-1280(96)90571-0

[9] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[10] ANALYSIS OF CRYSTAL BINDING AND STRUCTURAL PHASE-TRANSITION IN ALKALINE-EARTH AND ALKALI CHALCOGENIDES [J].

CHATURVEDI, SD ;

SHARMA, SB ;

PALIWAL, P ;

KUMAR, M .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1989, 156 (01) :171-179

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