Citation:
GUO Lei, HU Ge, FENG Wen-Jiang, ZHANG Sheng-Tao. Structural, Elastic, Electronic and Optical Properties of Zinc-Blende MTe (M=Zn/Mg)[J]. Acta Physico-Chimica Sinica,
;2013, 29(05): 929-936.
doi:
10.3866/PKU.WHXB201303044
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The structural, elastic, electronic, and optical properties of zinc-blende MTe (M=Zn/Mg) compounds were studied. The ultrasoft pseudopotential plane wave (PP-PW) method, based on density functional theory (DFT) within generalized gradient approximation (GGA), was used. Hybrid density functionals were applied to correct band gaps. Cubic ZnTe and MgTe are both direct band gap semiconductors, and calculated lattice parameters, elastic constants, and bulk moduli agree with previous results. Debye temperatures deduced from elastic constants for ZnTe and MgTe are 758 and 585 K, respectively. The dielectric function, refraction index, reflectivity and energy loss spectra were obtained and analyzed based on electronic band structures and densities of states.
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[1]
(1) Kalpana, G.; Pari, G.; Bhattacharyya, A. K. Int. J. Mod. Phys. B1998, 12, 1975. doi: 10.1142/S0217979298001149
-
[2]
(2) Triboulet, R.; Aulombard, R. L.; Mullin, J. B.Wide Gap II-VISemiconductors: Proceedings of the E-MRS AdvancedResearchWorkshop; Adam Hilger: Montpellier, 1991.
-
[3]
(3) Soykan, C.; Kart, S. O. J. Alloy. Compd. 2012, 529, 148. doi: 10.1016/j.jallcom.2012.02.170
-
[4]
(4) Drief, F.; Tadjer, A.; Mesri, D.; Aourag, H. Catal. Today 2004,89, 343. doi: 10.1016/j.cattod.2003.12.013
-
[5]
(5) Joshi, K. B.; Pandya, R. K.; Kothari, R. K.; Sharma, B. K. Phys.Status Solidi B 2009, 246, 1268. doi: 10.1002/pssb.v246:6
-
[6]
(6) Kanoun, M. B.; Merad, A. E.; Aourag, H.; Cibert, J.; Merad, G.Solid State Sci. 2003, 5, 1211. doi: 10.1016/S1293-2558(03)00154-7
-
[7]
(7) Duan, H.; Chen, X. S.; Sun, L. Z.; Zhou, X. H.; Lu,W. ActaPhys. Sin. 2005, 54, 5293. [段鹤, 陈效双, 孙立忠, 周孝好,陆卫. 物理学报, 2005, 54, 5293.]
-
[8]
(8) Khenata, R.; Bouhemadou, A.; Sahnoun, M.; Reshak, A. H.;Baltache, H.; Rabah, M. Comput. Mat. Sci. 2006, 38, 29.doi: 10.1016/j.commatsci.2006.01.013
-
[9]
(9) Palomino-Rojas, L. A.; Cocoletzi, G. H.; de Coss, R.; Takeuchi,N. Solid State Sci. 2009, 11, 1451. doi: 10.1016/j.solidstatesciences.2009.04.030
-
[10]
(10) Chaudhuri, C. B.; Pari, G.; Mookerjee, A.; Bhattacharyya, A. K.Phys. Rev. B 1999, 60, 11846. doi: 10.1103/PhysRevB.60.11846
-
[11]
(11) Varshney, D.; Kaurav, N.; Sharma, U.; Singh, R. K. J. Phys.Chem. Solids 2008, 69, 60. doi: 10.1016/j.jpcs.2007.07.121
-
[12]
(12) Franco, R.; Mori-Sánchez, P.; Recio, J. M.; Pandey, R. Phys.Rev. B 2003, 68, 195208. doi: 10.1103/PhysRevB.68.195208
-
[13]
(13) Gupta, S. K.; Kumar, S.; Auluck, S. Physica B 2009, 404, 3789.doi: 10.1016/j.physb.2009.06.149
-
[14]
(14) ?kog?lu, G.; Durandurdu, M.; Gülseren, O. Comp. Mater. Sci.2009, 47, 593. doi: 10.1016/j.commatsci.2009.09.029
-
[15]
(15) Kohn,W.; Sham, L. J. Phys. Rev. 1965, 140, 1133.
-
[16]
(16) Payne,M. C.; Teter,M. P.;Allan,D. C.;Arias, T.A.; Joannopoulos,J. D. Rev. Mod. Phys. 1992, 64, 1045. doi: 10.1103/RevModPhys.64.1045
-
[17]
(17) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996,77, 3865. doi: 10.1103/PhysRevLett.77.3865
-
[18]
(18) Vanderbilt, D. Phys. Rev. B 1990, 41, 7892. doi: 10.1103/PhysRevB.41.7892
-
[19]
(19) Fischer, T. H.; Almlöf, J. J. Phys. Chem. 1992, 96, 9768. doi: 10.1021/j100203a036
-
[20]
(20) Lee, B.;Wang, L.W.; Spataru, C. D.; Louie, S. G. Phys. Rev. B2007, 76, 245114. doi: 10.1103/PhysRevB.76.245114
-
[21]
(21) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J.J. Phys. Chem. 1994, 98, 11623. doi: 10.1021/j100096a001
-
[22]
(22) ?kog?lu, G. J. Phys. Chem. Solids 2008, 69, 2924. doi: 10.1016/j.jpcs.2008.08.012
-
[23]
(23) Zhang, Z. Y.; Yang, D. L.; Liu, Y. H.; Cao, H. B.; Shao, J. X.;Jing, Q. Acta Phys. -Chim. Sin. 2009, 25, 1731. [张子英, 杨德林, 刘云虎, 曹海滨, 邵建新, 井群. 物理化学学报, 2009, 25,1731.] doi: 10.3866/PKU.WHXB20090819
-
[24]
(24) Jiao, Z. Y.; Ma, S. H.; Yang, J. F. Solid State Sci. 2001, 13, 331.
-
[25]
(25) O'Donnell, M.; Jaynes, E. T.; Miller, J. G. J. Acoust. Soc. Am.1981, 69, 696. doi: 10.1121/1.385566
-
[26]
(26) Birch, F. Phys. Rev. 1947, 71, 809. doi: 10.1103/PhysRev.71.809
-
[27]
(27) Ley, L.; Pollak, R. A.; Mcfeely, F. R.; Kowalczy, S. P.; Shirley,D. A. Phys. Rev. B 1974, 9, 600. doi: 10.1103/PhysRevB.9.600
-
[28]
(28) Hartmann, J. M.; Cibert, J.; Kany, F.; Mariette, H.; Charleux,M.; Alleysson, P.; Langer, R.; Feuillet, G. J. Appl. Phys. 1996,80, 6257. doi: 10.1063/1.363714
-
[29]
(29) Cohen, M. L. Phys. Rev. B 1985, 32, 7988. doi: 10.1103/PhysRevB.32.7988
-
[30]
(30) Zubov, V. I.; Tretiakov, N. P.; Rabelo J. N. T.; Ortiz, J. F. S.Phys. Lett. A 1994, 194, 223. doi: 10.1016/0375-9601(94)91288-2
-
[31]
(31) Korozlu, N.; Colakoglu, K.; Deli z, E.; Aydin, S. J. Alloy.Compd. 2013, 546, 157. doi: 10.1016/j.jallcom.2012.08.062
-
[32]
(32) Lee, B. H. J. Appl. Phys. 1970, 41, 2988. doi: 10.1063/1.1659350
-
[33]
(33) Push, S. F. Philos. Mag. 1954, 45, 823.
-
[34]
(34) Nye, J. F. Physical Properties of Crystals; Oxford UniversityPress: Oxford, 1985; Vol. 2.
-
[35]
(35) Christman, J. R. Fundamentals of Solid State Physics; JohnWiley & Sons: New York, 1988.
-
[36]
(36) Anderson, O. L. J. Phys. Chem. Solids 1963, 24, 909.
-
[37]
(37) Varshney, D.; Shriya, S.; Khenata, R. Mater. Chem. Phys. 2012,135, 365. doi: 10.1016/j.matchemphys.2012.04.060
-
[38]
(38) Lee, G. D.; Lee, M. H.; Ihm, J. Phys. Rev. B 1995, 52, 1459. doi: 10.1103/PhysRevB.52.1459
-
[39]
(39) Merad, A. E.; Kanoun, M. B.; Merad, G.; Cibert, J.; Aourag, H.Mater. Chem. Phys. 2005, 92, 333. doi: 10.1016/j.matchemphys.2004.10.031
-
[40]
(40) Maksimoy, O.; Tamar , M. C. Appl. Phys. Lett. 2001, 79, 782.doi: 10.1063/1.1390327
-
[41]
(41) Parker, S. G.; Reinberg, A. R.; Pinnell, J. E.; Holton,W. C.J. Electrochem. Soc. 1971, 118, 979. doi: 10.1149/1.2408236
-
[42]
(42) Fleszar, A. Phys. Rev. B 2001, 64, 245204. doi: 10.1103/PhysRevB.64.245204
-
[43]
(43) Rashkeev, S. N.; Lambrecht,W. R. L. Phys. Rev. B 2001, 63,165212. doi: 10.1103/PhysRevB.63.165212
-
[44]
(44) Wang, Y. F.; Gao, J. K.; Lee, M. H.; He,W.; Xu, X.; Hao, L. Y.;Chen, J. H. Chin. J. Chem. Phys. 2012, 25, 398. doi: 10.1088/1674-0068/25/04/398-402
-
[45]
(45) Bang, C. Y.; Lee, M. S.; Kim, T. J.; Kim, Y. D. Aspnes, D. E.;Yu, Y. M.; O, B. S.; Choi, Y. D. J. Korean Phys. Soc. 2001, 39,462.
-
[46]
(46) Lee, D.; Johnson, A. M.; Zucker, J. E.; Burrus, C. A.; Feldman,R. D.; Austin, R. F. IEEE Photonics Technol. Lett. 1992, 4, 949.doi: 10.1109/68.157111
-
[47]
(47) Hervé, P. J. L.; Vandamme, L. K. J. J. Appl. Phys. 1995, 77,5476. doi: 10.1063/1.359248
-
[48]
(48) Samara, G. A. Phys. Rev. B 1983, 27, 3494. doi: 10.1103/PhysRevB.27.3494
-
[49]
(49) Marple, D. T. F. J. Appl. Phys. 1964, 35, 539. doi: 10.1063/1.1713411
-
[50]
(50) de Almeida, J. S.; Ahuja, R. Phys. Rev. B 2006, 73, 165102. doi: 10.1103/PhysRevB.73.165102
-
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