高压下ZnO的结构、弹性性质和吸收光谱的第一性原理研究

王清波; 郑广; 何开华; 陈琦丽; 喻力; 龙光芝; 曾中良

doi:10.11858/gywlxb.2011.01.010

高压下ZnO的结构、弹性性质和吸收光谱的第一性原理研究

doi: 10.11858/gywlxb.2011.01.010

王清波^1,2,
郑广^1,2,,
何开华^1,2,
陈琦丽^1,2,
喻力^1,2,
龙光芝^1,2,
曾中良^1,2

1.
中国地质大学（武汉）数学与物理学院，湖北武汉 430074；
2.
中国地质大学（武汉）材料模拟与计算物理研究所，湖北武汉 430074

详细信息

通讯作者:
郑广

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出版历程
- 收稿日期: 2009-10-22
- 修回日期: 2010-04-11
- 刊出日期: 2011-02-15

First-Principle Study on the Structural, Elastic Properties and Absorption Spectra on ZnO under High Pressure

1.
School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, China;
2.
Institute of Material Modeling and Computational Physics, China University of Geosciences (Wuhan), Wuhan 430074, China

More Information

Corresponding author: ZHENG Guang

摘要

摘要: 运用基于密度泛函理论（DFT）的平面波赝势方法（PWP），结合局域密度近似（LDA）以及广义梯度近似（GGA），系统地研究了ZnO的纤锌矿结构（B4结构），NaCl结构（B1结构）和CsCl结构（B2结构）在不同压强下的几何结构、弹性性质和吸收光谱。详细研究了ZnO发生的两次相变（B4B1及B1B2相变），得到了不同近似下的相变压强，以及两次相变过程中其弹性常数随压强的变化，并分析了这种变化与相变的关系。发现在高压作用下，ZnO的吸收光谱发生蓝移。通过计算结果和实验结果的比较可以看出，LDA近似下的计算结果更加符合实验结果。
- ZnO /
- 密度泛函理论（DFT） /
- 弹性性质 /
- 吸收光谱
Abstract: The structural, elastic properties and absorption spectra of ZnO in wurtzite (B4), NaCl (B1) and CsCl (B2) structures are studied by plane wave pseudo-potential (PWP) method. The method is based on the density functional theory (DFT) within the local-density approximation (LDA) and generalized gradient approximation (GGA) approaches. The calculation gives out the respective structural phase transition pressures for two transitions (B4B1, B1B2). We investigate the behavior of the elastic constants C as function of pressure and show the relation between the behavior and the phase transition. The blue shifts of absorption spectrum of ZnO under high pressure are found. Comparing the results between experiment and computation, we can find that the calculation by LDA is in better agreement with the experiment.
- ZnO /
- density functional theory /
- elastic properties /
- absorption spectrum

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参考文献(28)

Huang M H, Mao S, Feick H, et al. Room-Temperature Ultraviolet Nanowire Nanolasers [J]. Science, 2001, 292(5523): 1897-1899.

Nomura K, Ohta H, Ueda K, et al. Thin-Film Transistor Fabricated in Single-Crystalline Transparent Oxide Semiconductor [J]. Science, 2003, 300(5623): 1269-1272.

Ozgur U, Alivov Y I, Liu C, et al. A Comprehensive Review of ZnO Materials and Devices [J]. J Appl Phys, 2005, 98(4): 041301.

Ahuja R, Fast L, Eriksson O, et al. Elastic and High Pressure Properties of ZnO [J]. J Appl Phys, 1998, 83(12): 8065-8067.

Desgreniers S. High-Density Phases of ZnO: Structural and Compressive Parameters [J]. Phys Rev B, 1998, 58(21): 14102-14105.

Liu H Z, Tse J S, Mao H K. Stability of Rocksalt Phase of Zinc Oxide under Strong Compression: Synchrotron X-Ray Diffraction Experiments and First-Principles Calculation Studies [J]. J Appl Phys, 2006, 100(9): 093509.

Jaffe J E, Snyder J A, Lin Z J, et al. LDA and GGA Calculations for High-Pressure Phase Transitions in ZnO and MgO [J]. Phys Rev B, 2000, 62(3): 1660-1665.

Zaoui A, Sekkal W. Pressure-Induced Softening of Shear Modes in Wurtzite ZnO: A Theoretical Study [J]. Phys Rev B, 2002, 66(17): 174106.

Karzel H, Potzel W, Kofferlein M, et al. Lattice Dynamics and Hyperfine Interactions in ZnO and ZnSe at High External Pressures [J]. Phys Rev B, 1996, 53(17): 11425-11438.

Amrani B, Chiboub I, Hiadsi S, et al. Structural and Electronic Properties of ZnO under High Pressures [J]. Solid State Commun, 2006, 137(7): 395-399.

Cui S X, Feng W X, Hu H Q, et al. Structural and Electronic Properties of ZnO under High Pressure [J]. J Alloys Comp, 2009, 476(1-2): 306-310.

Serrano J, Romero A H, Manjn F J, et al. Pressure Dependence of the Lattice Dynamics of ZnO: An Ab Initio Approach [J]. Phys Rev B, 2004, 69(9): 094306.

Decremps F, Zhang J Z, Li B S, et al. Pressure-Induced Softening of Shear Modes in ZnO [J]. Phys Rev B, 2001, 63(22): 224105.

Sun J, Wang H T, He J L, et al. Ab Initio Investigations of Optical Properties of the High-Pressure Phases of ZnO [J]. Phys Rev B, 2005, 71(12): 125132.

Carlotti G, Fioretto D, Socino G, et al. Brillouin Scattering Determination of the Whole Set of Elastic Constants of a Single Transparent Film of Hexagonal Symmetry [J]. J Phys: Condensed Matter, 1995, 7(48): 9147-9153.

Karazhanov S Z, Ravindran P, Kjekshus A, et al. Electronic Structure and Optical Properties of ZnX (X=O, S, Se, Te): A Density Functional Study [J]. Phys Rev B, 2007, 75(15): 155104.

Segall M D, Lindan P J D, Probert M J, et al. First-Principles Simulation: Ideas, Illustrations and the Castep Code [J]. J Physics: Condensed Matter, 2002, 14(11): 2717-2744.

He K H, Zheng G, Chen G, et al. First Principles Study of the Elastic, Electronic and Optical Properties of CdO under Pressure [J]. Chinese Journal of High Pressure Physics, 2007, 21(3): 299-304. (in Chinese)

何开华, 郑广, 陈刚, 等. 高压下氧化镉弹性性质、电子结构和光学性质的第一性原理研究 [J]. 高压物理学报, 2007, 21(3): 299-304.

Chen Q L, Tang C Q, Zheng G. First-Principles Study of TiO2 Anatase (101) Surfaces Doped with N [J]. Phys B: Condens Mat, 2009, 404(8-11): 1074-1078.

He K H, Zheng G, Chen G, et al. Effects of Single Oxygen Vacancy on Electronic Structure and Ferromagnetism for V-Doped TiO2 [J]. Solid State Communications, 2007, 144(1-2): 54-57.

Ceperley D M, Alder B J. Ground State of the Electron Gas by a Stochastic Method [J]. Phys Rev Lett, 1980, 45(7): 566-569.

Perdew J P, Zunger A. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems [J]. Phys Rev B, 1981, 23(10): 5048-5079.

Perdew J P, Burke K, Ernzerhof M. Generalized Gradient Approximation Made Simple [J]. Phys Rev Lett, 1996, 77(18): 3865-3868.

Vanderbilt D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism [J]. Phys Rev B, 1990, 41(11): 7892-7895.

Monkhorst H J, Pack J D. Special Points for Brillouin-Zone Integrations [J]. Phys Rev B, 1976, 13(12): 5188-5192.

Shen X C. The Optical Property of Semiconductor [M]. Beijing: Science Press, 1992: 7-10. (in Chinese)

沈学础. 半导体光学性质 [M]. 北京: 科学出版社, 1992: 7-10.

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文章访问数: 8251
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PDF下载量: 666

高压下ZnO的结构、弹性性质和吸收光谱的第一性原理研究

doi: 10.11858/gywlxb.2011.01.010

通讯作者: 郑广

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出版历程

First-Principle Study on the Structural, Elastic Properties and Absorption Spectra on ZnO under High Pressure

Corresponding author: ZHENG Guang

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出版历程

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通讯作者:
郑广