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Chinese Journal of High Pressure Physics  > 2011  >  25(1): 61-67 .
WANG Qing-Bo, ZHENG Guang, HE Kai-Hua, CHEN Qi-Li, YU Li, LONG Guang-Zhi, ZENG Zhong-Liang. First-Principle Study on the Structural, Elastic Properties and Absorption Spectra on ZnO under High Pressure[J]. Chinese Journal of High Pressure Physics, 2011, 25(1): 61-67 . doi: 10.11858/gywlxb.2011.01.010
Citation: WANG Qing-Bo, ZHENG Guang, HE Kai-Hua, CHEN Qi-Li, YU Li, LONG Guang-Zhi, ZENG Zhong-Liang. First-Principle Study on the Structural, Elastic Properties and Absorption Spectra on ZnO under High Pressure[J]. Chinese Journal of High Pressure Physics, 2011, 25(1): 61-67 . doi: 10.11858/gywlxb.2011.01.010
shu

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

doi: 10.11858/gywlxb.2011.01.010
  • 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
  • Received Date: 22 Oct 2009
  • Rev Recd Date: 11 Apr 2010
  • Publish Date: 15 Feb 2011
    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.

     

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    • References(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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