全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...

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, PP. 61-67

Keywords: ZnO,密度泛函理论(DFT),弹性性质,吸收光谱

Full-Text   Cite this paper   Add to My Lib

Abstract:

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(B4→B1及B1→B2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。

References

[1]  Huang M H, Mao S, Feick H, et al. Room-Temperature Ultraviolet Nanowire Nanolasers [J]. Science, 2001, 292(5523): 1897-1899.
[2]  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.
[3]  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.
[4]  Ahuja R, Fast L, Eriksson O, et al. Elastic and High Pressure Properties of ZnO [J]. J Appl Phys, 1998, 83(12): 8065-8067.
[5]  Desgreniers S. High-Density Phases of ZnO: Structural and Compressive Parameters [J]. Phys Rev B, 1998, 58(21): 14102-14105.
[6]  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.
[7]  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.
[8]  Zaoui A, Sekkal W. Pressure-Induced Softening of Shear Modes in Wurtzite ZnO: A Theoretical Study [J]. Phys Rev B, 2002, 66(17): 174106.
[9]  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.
[10]  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.
[11]  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.
[12]  Serrano J, Romero A H, Manjón F J, et al. Pressure Dependence of the Lattice Dynamics of ZnO: An Ab Initio Approach [J]. Phys Rev B, 2004, 69(9): 094306.
[13]  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.
[14]  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.
[15]  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.
[16]  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.
[17]  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.
[18]  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)
[19]  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.
[20]  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.
[21]  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.
[22]  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.
[23]  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.
[24]  Perdew J P, Burke K, Ernzerhof M. Generalized Gradient Approximation Made Simple [J]. Phys Rev Lett, 1996, 77(18): 3865-3868.
[25]  Vanderbilt D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism [J]. Phys Rev B, 1990, 41(11): 7892-7895.
[26]  Monkhorst H J, Pack J D. Special Points for Brillouin-Zone Integrations [J]. Phys Rev B, 1976, 13(12): 5188-5192.
[27]  Shen X C. The Optical Property of Semiconductor [M]. Beijing: Science Press, 1992: 7-10. (in Chinese)
[28]  沈学础. 半导体光学性质 [M]. 北京: 科学出版社, 1992: 7-10.

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133