First-principles study of the structural,mechanical and electronic properties of ZnX_2O_4(X=Al,Cr and Ga)  

作　　者：张良 姬广富 赵峰 龚自正 

机构地区：[1]Science and Technology of Shock Wave and Detonation Physics Laboratory,Institute of Fluid Physics,Chinese Academy of Engineering Physics [2]College of Physical Science and Technology,Sichuan University [3]Beijing Institute of Spacecraft Environment Engineering

出　　处：《Chinese Physics B》2011年第4期408-414,共7页中国物理B（英文版）

基　　金：supported by the Open Research Fund of the State Key Laboratory Breeding Base of Green Chemistry Synthesis Technology (Grant No. GCTKF2010017);the National Basic Research Program of China (Grant No. 2010CB731600)

摘　　要：This paper performs first-principles calculations to study the structural, mechanical and electronic properties of the spinels ZnA1204, ZnGa2O4 and ZnCr2O4, using density functional theory with the plane-wave pseudopotential method. Our calculations are in good agreement with previous theoretical calculations and the available experimental data. The studies in this paper focus on the evolution of the mechanical properties of ZnAl2O4, ZnGa2O4 and ZnCr2O4 under hydrostatic pressure. The results show that the cubic phases of ZnAl2O4, ZnCa2O4 and ZnCr2O4 become unstable at about 50 GPa, 40 GPa and 25 GPa, respectively. From analysis of the band structure of the three compounds at equilibrium volume, it obtains a direct band gap of 4.35 eV for ZnA1204 and 0.89 cV for ZnCr2O4, while ZnGa2O4 has an indirect band gap of 2.73 eV.This paper performs first-principles calculations to study the structural, mechanical and electronic properties of the spinels ZnA1204, ZnGa2O4 and ZnCr2O4, using density functional theory with the plane-wave pseudopotential method. Our calculations are in good agreement with previous theoretical calculations and the available experimental data. The studies in this paper focus on the evolution of the mechanical properties of ZnAl2O4, ZnGa2O4 and ZnCr2O4 under hydrostatic pressure. The results show that the cubic phases of ZnAl2O4, ZnCa2O4 and ZnCr2O4 become unstable at about 50 GPa, 40 GPa and 25 GPa, respectively. From analysis of the band structure of the three compounds at equilibrium volume, it obtains a direct band gap of 4.35 eV for ZnA1204 and 0.89 cV for ZnCr2O4, while ZnGa2O4 has an indirect band gap of 2.73 eV.

关 键 词：first-principles calculation phase transition elastic constants BANDSTRUCTURE 

分 类 号：O469[理学—凝聚态物理]