Mechanical and electronic properties of Ca1-xMgxO alloys

被引：18

作者：

Fan, Qingyang ^{[1
]}

Chai, Changchun ^{[1
]}

Wei, Qun ^{[2
]}

Yang, Yintang ^{[1
]}

Qiao, Liping ^{[1
]}

Zhao, Yinbo ^{[1
]}

Zhou, Peikun ^{[3
]}

Xing, Mengjiang ^{[4
]}

Zhang, Junqin ^{[1
]}

Yao, Ronghui ^{[2
]}

机构：

[1] Xidian Univ, Sch Microelect, State Key Discipline Lab Wide BandGap Semicond Te, Xian 710071, Peoples R China

[2] Xidian Univ, Sch Phys & Optoelect Engn, Xian 710071, Peoples R China

[3] Univ Paris 11, Fac Sci, F-91400 Paris, France

[4] Kunming Univ Sci & Technol, Fac Informat Engn & Automat, Kunming 650051, Peoples R China

来源：

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2015年 / 40卷

基金：

中国国家自然科学基金;

关键词：

Ca1-xMgxO alloys; First principles calculations; Mechanical properties; Electronic structures; ALKALINE-EARTH OXIDES; HIGH-PRESSURE BEHAVIOR; ELASTIC-CONSTANTS; MAGNESIUM-OXIDE; MGO; STATE; 1ST-PRINCIPLES; TEMPERATURE; PHASE; CAO;

D O I：

10.1016/j.mssp.2015.07.035

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The structural, mechanical, elastics anisotropy and electronic properties of Ca1-xMgxO in the cubic structure are investigated using density functional theory calculations. The lattice parameters, elastic constants and elastic modulus are in excellent agreement with the experimental and others theoretical data. The sound velocities and the Debye temperatures are calculated for all the Ca1-xMgxO alloys using the calculated elastic constants and elastic modulus. The elastic anisotropy are characterized by calculating several different anisotropic indexes and describing the three dimensional surface constructions. Finally, electronic structure studies show that Ca1-xMgxO alloys are direct band gap semiconductors. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：676 / 684

页数：9

共 60 条

[1] Structural, Electronics and Optical Properties of CaO [J].

Albuquerque, E. L. ;

Vasconcelos, M. S. .

PROCEEDINGS OF THE 17TH INTERNATIONAL VACUUM CONGRESS/13TH INTERNATIONAL CONFERENCE ON SURFACE SCIENCE/INTERNATIONAL CONFERENCE ON NANOSCIENCE AND TECHNOLOGY, 2008, 100

[2] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS [J].

ANDERSON, OL .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1963, 24 (07) :909-&

[3]

[Anonymous], J GEOPHYS RES

[4] Full potential calculation of structural, electronic and elastic properties of alkaline earth oxides MgO, CaO and SrO [J].

Baltache, H ;

Khenata, R ;

Sahnoun, M ;

Driz, M ;

Abbar, B ;

Bouhafs, B .

PHYSICA B-CONDENSED MATTER, 2004, 344 (1-4) :334-342

[5] 3RD-ORDER ELASTIC CONSTANTS OF GE MGO AND FUSED SIO2 [J].

BOGARDUS, EH .

JOURNAL OF APPLIED PHYSICS, 1965, 36 (08) :2504-&

[6] DETERMINATION OF 3RD-ORDER ELASTIC COEFFICIENTS IN CRYSTALS [J].

BRUGGER, K .

JOURNAL OF APPLIED PHYSICS, 1965, 36 (3P1) :768-&

[7] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[8] HIGH-PRESSURE BEHAVIOR OF MGO - STRUCTURAL AND ELECTRONIC-PROPERTIES [J].

CHANG, KJ ;

COHEN, ML .

PHYSICAL REVIEW B, 1984, 30 (08) :4774-4781

[9] Structural, electronic and mechanical properties of alkaline earth metal oxides MO (M=Be, Mg, Ca, Sr, Ba) [J].

Cinthia, A. Jemmy ;

Priyanga, G. Sudha ;

Rajeswarapalanichamy, R. ;

Iyakutti, K. .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2015, 79 :23-42

[10] First principles methods using CASTEP [J].

Clark, SJ ;

Segall, MD ;

Pickard, CJ ;

Hasnip, PJ ;

Probert, MJ ;

Refson, K ;

Payne, MC .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :567-570

← 1 2 3 4 5 6 →