| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Mechanical and Vibrational Properties of ZnS with Wurtzite Structure: A First-Principles Study |
| YU You**, CHEN Chun-Lin, ZHAO Guo-Dong, ZHENG Xiao-Lin, ZHU Xing-Hua |
College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225
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| Cite this article: |
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YU You, CHEN Chun-Lin, ZHAO Guo-Dong et al 2014 Chin. Phys. Lett. 31 106301 |
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Abstract We perform a first-principles study of the mechanical and vibrational properties of ZnS with a wurtzite structure. The calculated elastic constants by using a pseudopotential plane-wave method agree well with the experimental data and with the previous theoretical works. Based on the elastic constants and their related parameters, the crystal mechanical stability is discussed. Calculations of the zone-center optical-mode frequencies including longitudinal-optical/transverse-optical splitting, by using the density functional perturbation theory, are reported. All optical modes are identified, especially B1 modes, and agree with Raman measurements.
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Published: 31 October 2014
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| PACS: |
63.20.dk
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(First-principles theory)
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62.20.D-
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(Elasticity)
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63.20.D-
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(Phonon states and bands, normal modes, and phonon dispersion)
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[1] Cardona M, Kremer R K, Lauck R, Siegle G, Mu?oz A, Romero A H and Schindler A 2010 Phys. Rev. B 81 075207
[2] Shen G Z, Bando Y, Hu J Q and Golberg D 2007 Appl. Phys. Lett. 90 123101
[3] Yamamoto T, Kishimoto S and Iida S 2001 Physica B 308-310 916
[4] Brafman O and Mitra S S 1968 Phys. Rev. 171 931
[5] Schneider J and Kirby R D 1972 Phys. Rev. B 6 1290
[6] Cheng Y C, Jin C Q, Gao F, Wu X L, Zhong W, Li S H and Chu Paul K 2009 J. Appl. Phys. 106 123505
[7] Baroni S, Giannozzi P and Testa A 1987 Phys. Rev. Lett. 58 1861
[8] Baroni S, Gironcoli S de, Corso A Dal and Giannozzi P 2001 Rev. Mod. Phys. 73 515
[9] Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[10] Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez Ph, Raty J Y and Allan D C 2002 Comput. Mater. Sci. 25 478
[11] Goedecker S 1997 SIAM J. Sci. Comput. (USA) 18 1605
[12] Gonze X 1996 Phys. Rev. B 54 4383
[13] Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
[14] Schlegel H B 1982 J. Comput. Chem. 3 214
[15] Xu Y N and Ching W Y 1993 Phys. Rev. B 48 4335
[16] Murnaghan F D 1944 Proc. Natl. Acad. Sci. U.S.A. 30 244
[17] Bachmann M, Czerner M, Edalati-Boostan S and Heiliger C 2012 Eur. Phys. J. B 85 146
[18] Hu C E, Zeng Z Y, Cheng Y, Chen X R and Cai L C 2008 Chin. Phys. B 17 3867
[19] Rozale H, Beldi L, Bouhafs B and Ruterana P 2007 Phys. Status Solidi B 244 1560
[20] Wright K and Gale Julian D 2004 Phys. Rev. B 70 035211
[21] Catti M, Noel Y and Dovesi R 2003 J. Phys. Chem. Solids 64 2183
[22] Kisi E H and Elcombe M M 1989 Acta Crystallogr. C 45 1867
[23] Ballentyne D W G and Ray B 1961 Physica 27 337
[24] Cline C F, Dunegan H L and Henderson G W 1967 J. Appl. Phys. 38 1944
[25] Chang E and Barsch G R 1973 J. Phys. Chem. Solids 34 1543
[26] Klerk J de 1967 J. Phys. Chem. Solids 28 1831
[27] Klepeis J E, Beckstein O, Pankratov O and Hart G L W 2001 Phys. Rev. B 64 155110
[28] Born M and Huang K 1954 Dynamical Theory of Crystal Lattices (Oxford: Clarendon Press)
[29] Milman V and Warren M C 2001 J. Phys.: Condens. Matter 13 241
[30] Wang J M, Wang J Y, Zhou Y C and Hu C F 2008 Acta Mater. 56 1511
[31] Voigt W 1928 Lehrbuch der Kristallphysik (Leipzig: Teubner)
[32] Reuss A and Angew Z 1929 Math. Mech. 9 49
[33] Hill R 1952 Proc. Phys. Soc. London A 65 349
[34] Pugh S F 1982 Philos. Mag. 45 823
[35] Hui W 2013 Chin. Phys. B 22 086301
[36] Lu P X and Qu L B 2013 Chin. Phys. Lett. 30 017101 |
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