| Citation: | HAO Ai-Min, YANG Xiao-Cui, ZHAO Yu-Wei, LIU Xin, SONG Ai-Jun, ZHANG Wei-Guo, XIN Wei. Structural Stabilities and Optical Properties of BaX (X=S, Se and Te) under High Pressure[J]. Chinese Journal of High Pressure Physics, 2010, 24(2): 113-119 . doi: 10.11858/gywlxb.2010.02.006
|
|
Khenata R, Baltache H, Rrat M, et al. First-Principle Study of Structural, Electronic and Elastic Properties of SrS, SrSe and SrTe under Pressure [J]. Physica B: Condens Matter, 2003, 339(4): 208-215.
|
|
Pandey R, Sivaraman S. Spectroscopic Properties of Defects in Alkaline-Earth Sulfides [J]. J Phys Chem Solids, 1991, 52(1): 211-225.
|
|
Yamaoka S, Shinomura O, Nakazawa H, et al. Pressure-Induced Phase Transformation in BaS [J]. Solid State Commun, 1980, 33(1): 87-89.
|
|
Grzybowski T A, Ruoff A L. High-Pressure Phase Transition in BaSe [J]. Phys Rev B, 1983, 27(10): 6502-6503.
|
|
Grzybowski T A, Ruoff A L. Band-Overlap Metallization of BaTe [J]. Phys Rev Lett, 1984, 53(5): 489-492.
|
|
Minomura S. Solid State Physics under Pressure [M]. 1st ed. Tokyo: Terra Scientific Press, 1985: 57-61.
|
|
Weir S T, Vohra Y K, Ruoff A L. Pressure-Induced Metallization of BaSe [J]. Phys Rev B, 1987, 35(2): 874-876.
|
|
Ross M, McMahan A K. Systematics of the sd and pd Electronic Transition at High Pressure for the Elements I through La [J]. Phys Rev B, 1982, 26(8): 4088-4093.
|
|
Pourghazi A, Dadsetani M. Electronic and Optical Properties of BaTe, BaSe and BaS from First Principles [J]. Physica B: Condens Matter, 2005, 370(1-4): 35-45.
|
|
Bouhemadou A, Khenata R, Zegrar F, et al. Ab Initio Study of Structural, Electronic, Elastic and High Pressure Properties of Barium Chalcogenides [J]. Comput Mater Sci, 2006, 38(2): 263-270.
|
|
Charifi Z, Baaziz H, Hassan F E H, et al. High Pressure Study of Structural and Electronic Properties of Calcium Chalcogenides [J]. J Phys Condens Matter, 2005, 17(26): 4083-4092.
|
|
Tuncel E, Colakoglu K, Deligoz E, et al. A First-Principles Study on the Structural, Elastic, Vibrational, and Thermodynamical Properties of BaX (X=S, Se, and Te) [J]. J Phys Chem Solids, 2009, 70(2): 371-378.
|
|
Perdew J P, Burke K, Ernzerhof M. Generalized Gradient Approximation Made Simple [J]. Phys Rev Lett, 1996, 77(18): 3865-3868.
|
|
Francis G P, Payne M C. Finite Basis Set Corrections to Total Energy Pseudopotential Calculations [J]. J Phys Condens Matter, 1990, 2(19): 4395-4404.
|
|
Birch F. Finite Strain Isotherm and Velocities for Single-Crystal and Polycrystalline NaCl at High-Pressures and 300 Degrees K [J]. J Geophys Res, 1978, 83(4): 1257-1268.
|
|
Ma Y, Eremets M, Oganov A R, et al. Transparent Dense Sodium [J]. Nature, 2009, 458(7235): 182-185.
|
|
Ma Y, Oganov A R, Li Z, et al. Novel High Pressure Structures of Polymeric Nitrogen [J]. Phys Rev Lett, 2009, 102(6): 065501.
|
|
Kalpana G, Palanivel B, Rajagopalan M. Electronic Structure and Structural Phase Stability in BaS, BaSe, and BaTe [J]. Phys Rev B, 1994, 50(17): 12318-12325.
|
|
Weir S T, Vohra Y K, Ruoff A L. High-Pressure Phase Transitions and the Equations of State of BaS and BaO [J]. Phys Rev B, 1986, 33(6): 4221-4226.
|
|
Kaneko Y, Morimoto K, Koda T. Optical Properties of Alkaline-Earth Chalcogenides. II. Vacuum Ultraviolet Reflection Spectra in the Synchrotron Radiation Region of 4~40 eV [J]. J Phys Soc Jpn, 1983, 52(12): 4385-4396.
|
|
Zimmer H G, Winzen H, Syassen K. High-Pressure Phase Transitions in CaTe and SrTe [J]. Phys Rev B, 1985, 32(6): 4066-4070.
|
|
Hamann D R, Schlter M, Chiang C. Norm-Conserving Pseudopotentials [J]. Phys Rev Lett, 1979, 43(20): 1494-1497.
|
|
Saha S, Sinha T P. Electronic Structure, Chemical Bonding, and Optical Properties of Paraelectric BaTiO3 [J]. Phys Rev B, 2000, 62(13): 8828-8834.
|
Supported by: Beijing Renhe Information Technology Co. Ltd support:
info@rhhz.net
DownLoad: