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Chin. Phys. B, 2016, Vol. 25(7): 076104    DOI: 10.1088/1674-1056/25/7/076104

Theoretical calculations of structural, electronic, and elastic properties of CdSe1-xTex: A first principles study

M Shakil1, Muhammad Zafar2, Shabbir Ahmed2, Muhammad Raza-ur-rehman Hashmi2, M A Choudhary2, T Iqbal1
1 Department of Physics, Hafiz Hayat Campus, University of Gujrat, Gujrat 50700, Pakistan;
2 Simulation Laboratory, Department of Physics, the Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan
Abstract  The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of CdSe1-xTex in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA+U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure CdSe and CdTe binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.
Keywords:  first principles calculations      density functional theory      II-VI semiconductors      structural      electronic      and elastic properties  
Received:  17 January 2016      Revised:  06 April 2016      Published:  05 July 2016
PACS:  61.72.uj (III-V and II-VI semiconductors)  
  73.20.At (Surface states, band structure, electron density of states) (Elastic moduli)  
Corresponding Authors:  M Shakil     E-mail:,

Cite this article: 

M Shakil, Muhammad Zafar, Shabbir Ahmed, Muhammad Raza-ur-rehman Hashmi, M A Choudhary, T Iqbal Theoretical calculations of structural, electronic, and elastic properties of CdSe1-xTex: A first principles study 2016 Chin. Phys. B 25 076104

[1] Zafar M, Ahmed S, Shakil M and Choudhary M A 2014 Chin. Phys. B 23 106108
[2] Zafar M, Ahmed S, Shakil M, Choudhary M A and Mahmood K 2015 Chin. Phys. B 24 076106
[3] Muthukumarasamy N, Balasundaraprabhu R and Jayakumar S 2004 Physica Status Solidi a 201 2312
[4] Hodes G, Manassen J and Cahen D 1980 J. Am. Chem. Soc. 102 5962
[5] Muthukumarasamy N, Velumani S, Balasundaraprabhu R, Jayakumar S and Kannan M D 2010 Vacuum 84 1216
[6] Sebastian P J and Sivaramakrishnan V 1990 J. Phys. D: Appl. Phys. 23 1114
[7] Kumar L, Singh B P, Misra A and Misra S C K 2005 Physica B 363 102
[8] Velumani S, Mathew X, Sebastian P J 2003 Solar Energy Materials and Solar Cells 76 359
[9] Murali K R and Jayasuthaa B 2009 Solar Energy 83 891
[10] Uthanna S and Reddy P J 1983 Solid State Commun. 45 979
[11] Mangalhara J P, Thangaraj R and Agnihotri O P 1989 Solar Energy Materials 19 157
[12] Islam R, Banerjee H D and Rao D R 1995 Thin Solid Films 266 215
[13] Paolo G and Stefano B 2009 J. Phys.: Condens. Matter 21 395502
[14] Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
[15] Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[16] Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[17] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[18] Anisimov V I, Zaanen J and Andersen O K 1991 Phys. Rev. B 44 943
[19] Wallace D C 1998 Thermodynamics of Crystals, Dover Books on Physics (New York: Dover Publications)
[20] Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 44
[21] Vegard L 1921 Zeitschrift für Physik 5 17
[22] Pyykkö P 2012 Phys. Rev. B 85 024115
[23] Madelung O, Schultz M and Weiss H 1982 Landolt-Bornstein Numerical Data and Functional Relationships in Science and Technology (Berlin: Springer-Verlag)
[24] Ameri M and Fodil M 2012 Materials Sciences & Applications 3 768
[25] Cardona M, Madelung O, Habeke G and Rössler U 1982 Semiconductors Physics of Group IV Elements and III-V Compounds ( Hellwege K H and Madelung O, Ed) Landolt-Bornstein, New series, Group III, 17
[26] Al-Douri Y, Reshak A H, Baaziz H, Charifi Z, Khenata R, Ahmad S and Hashim U 2010 Solar Energy 84 1979
[27] Guo L, Zhang S, Feng W, Hu G and Li W 2013 J. Alloys Compd. 579 583
[28] Ouendadji S, Ghemid S, Meradji H and Hassan F E H 2010 Computational Materials Science 48 206
[29] Fleszar A and Hanke W 2005 Phys. Rev. B 71 045207
[30] Khan I, Ahmad I, Aliabad H and Maqbool M 2012 Computational Physics (physicscompph) arXiv:12010870
[31] Rozale H, Lazreg A, Chahed A and Ruterana P 2009 Superlattices and Microstructures 46 554
[32] Patil S and Pawar P 2012 Biological and Physical Sciences 2 1472
[33] Cohen M L 1985 Phys. Rev. B 32 7988
[34] Shein I R and Ivanovskii A L 2008 J. Physics: Condens. Matter 20 415218
[35] Chung D and Buessem W 1967 J. Appl. Phys. 38 2535
[36] Pugh S F 1954 The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science 45 823
[37] Dao M, Chollacoop N, Van Vliet K, Venkatesh T and Suresh S 2001 Acta Materialia 49 3899
[38] Sharma S, Verma A S, Sarkar B K, Bhandari R and Jindal V K 2011 AIP Conference Proceedings 1393 229
[39] Deligoz E, Colakoglu K and Ciftci Y 2006 Physica B 373 124
[40] Kheloufi N and Bouzid A 2016 J. Alloys Compd. 659 295
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