| First-principles study of the structural,mechanical and electronic properties of ZnX2O4（X=Al,Cr and Ga） |
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| 引用本文： | 张良,姬广富,赵峰,龚自正.First-principles study of the structural,mechanical and electronic properties of ZnX2O4（X=Al,Cr and Ga）[J].中国物理 B,2011,20(4):47102-047102. |
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| 作者姓名： | 张良 姬广富 赵峰 龚自正 |
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| 作者单位： | Science and Technology of Shock Wave and Detonation Physics Laboratory,Institute of Fluid Physics,Chinese Academy of Engineering Physics College of Physical Science and Technology,Sichuan University Beijing Institute of Spacecraft Environment Engineering |
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| 基金项目： | Project supported by the Open Research Fund of the State Key Laboratory Breeding Base of Green Chemistry Synthesis Technology (Grant No. GCTKF2010017) and the National Basic Research Program of China (Grant No. 2010CB731600). |
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| 摘 要： | This paper performs first-principles calculations to study the structural,mechanical and electronic properties of the spinels ZnAl2O4 ,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 ,ZnGa2O4 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 ZnAl2O4 and 0.89 eV for ZnCr2O4 ,while ZnGa2O4 has an indirect band gap of 2.73 eV.
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| 关 键 词： | first-principles calculation phase transition elastic constants bandstructure |
| 收稿时间： | 2010-09-25 |
First-principles study of the structural, mechanical and electronic properties of ZnX2O4 (X=Al, Cr and Ga) |
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| Zhang Liang,Ji Guang-Fu,Zhao Feng and Gong Zi-Zheng.First-principles study of the structural, mechanical and electronic properties of ZnX2O4 (X=Al, Cr and Ga)[J].Chinese Physics B,2011,20(4):47102-047102. |
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| Authors: | Zhang Liang Ji Guang-Fu Zhao Feng and Gong Zi-Zheng |
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| Institution: | Science and Technology of Shock Wave and Detonation Physics Laboratory, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China;College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;Science and Technology of Shock Wave and Detonation Physics Laboratory, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China;Beijing Institute of Spacecraft Environment Engineering, Beijing 100094, China |
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| Abstract: | This paper performs first-principles calculations to study the structural, mechanical and electronic properties of the spinels ZnAl2O4, 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, ZnGa2O4 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 ZnAl2O4 and 0.89 eV for ZnCr2O4, while ZnGa2O4 has an indirect band gap of 2.73 eV. |
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| Keywords: | first-principles calculation phase transition elastic constants bandstructure |
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