Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys

Chelli, S.; Touam, S.; Hamioud, L.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.

doi:10.1515/msp-2015-0108

Abstract

The structural, elastic, electronic and thermodynamic properties of Ba_xSr_1−xS ternary alloys have been investigated using the full-potential (linearized) augmented plane wave method. The ground state properties, such as lattice constant, bulk modulus and elastic constants, are in good agreement with numerous experimental and theoretical data. The dependence of the lattice parameters, bulk modulus and band gap on the composition x was analyzed. Deviation of the lattice constant from Vegard’s law and the bulk modulus from linear concentration dependence (LCD) was observed. The microscopic origins of the gap bowing were explained by using the approach of Zunger et al. The thermodynamic stability of Ba_xSr_1−xS alloy was investigated by calculating the excess enthalpy of mixing, ΔH_m and the calculated phase diagram showed a broad miscibility gap with a critical temperature.

References

[1] Hohenberg P., Kohn W., Phys. Rev. B, 136 (1964), 864.10.1103/PhysRev.136.B864
Search in Google Scholar
[2] Kohn W., Sham L.J., Phys. Rev. A, 140 (1965), 1133.10.1103/PhysRev.140.A1133
Search in Google Scholar
[3] Pandey R., Mater. Sci.+, 5 (1986), 3357.
Search in Google Scholar
[4] Asano S., Yamashita N., Nakao Y., Phys. Status Solidi, 89 (1978) 663.10.1002/pssb.2220890242
Search in Google Scholar
[5] Nakanishi Y., Lto T., Hatanaka Y., Shimaoka G., Appl. Surf. Sci., 66 (1992), 515.10.1016/0169-4332(93)90712-K
Search in Google Scholar
[6] Yamashita N., J. Phys. Soc. Jpn., 30 (1991), 3335.10.1143/JJAP.30.3335
Search in Google Scholar
[7] Khenata R., Baltache H., Réat M., Driz M., Sahnoun M., Bouhafs B., Abbar B., Physica B, 339 (2003), 208.10.1016/j.physb.2003.07.003
Search in Google Scholar
[8] Tuncel E., Colakoglu K., Deligoz E., Ciftci Y.O., J. Phys. Chem. Solids, 70 (2009), 371.10.1016/j.jpcs.2008.11.002
Search in Google Scholar
[9] Bouhemadou A., Khenata R., Zegrar F., Sahnoun M., Baltache H., Reshak A.H., Comp. Mater. Sci., 38 (2006), 263.10.1016/j.commatsci.2006.03.001
Search in Google Scholar
[10] Pourghazi A., Dadsetani M., Physica B, 370 (2005), 35.10.1016/j.physb.2005.08.032
Search in Google Scholar
[11] Labidi S., Meradji H., Labidi M., Ghemid S., Drablia S., El Haj Hassan F., Phys Procedia, 2 (2009), 1205.10.1016/j.phpro.2009.11.083
Search in Google Scholar
[12] Souadkia M., Bennecer B., Kalarasse F., Mellouki A., Comp. Mater. Sci., 50 (2011), 1701.10.1016/j.commatsci.2010.12.031
Search in Google Scholar
[13] Syassen K., Phys. Status Solidi A, 91 (1985), 11.10.1002/pssa.2210910102
Search in Google Scholar
[14] Zhang S., Li H., Zhou S., Cao X., J. Phys. Chem. B, 111 (2007), 1304.10.1021/jp065153917286351
Search in Google Scholar
[15] Kalpana G., Palanivel B., Rajagopalan M., Phys. Rev. B, 50 (1994), 12318.10.1103/PhysRevB.50.123189975390
Search in Google Scholar
[16] Blaha P., Schwarz K., Madsen G.K.H., Kvasnicka D., Luitz J., WIEN2K, An Augmented Plane Wave Plus Local Orbitals Program For Calculating Crystal Properties, Karlheinz Schwars, Techn. Universitat, Wien, 2001.
Search in Google Scholar
[17] Perdew J.P., Burke K., Ernzerhof M., Phys. Rev. Lett., 77 (1996), 3865.10.1103/PhysRevLett.77.386510062328
Search in Google Scholar
[18] Tran F., Blaha P., Phys. Rev. Lett., 102 (2009), 226401.10.1103/PhysRevLett.102.22640119658882
Search in Google Scholar
[19] Murnaghan F.D., P. Natl. Acad. Sci. USA, 30 (1944), 5390.10.1073/pnas.30.9.244107870416588651
Search in Google Scholar
[20] Shaukat A., Saeed Y., Nazir S., Ikram N., Tanveen M., Physica B, 404 (2009), 3964.10.1016/j.physb.2009.07.147
Search in Google Scholar
[21] Chen Z.J., Xiaa H.Y., Zua X.T., Physica B, 391 (2007), 193.10.1016/j.physb.2006.09.019
Search in Google Scholar
[22] Xiao-Cui Y., Ai-Min H., Jie Y., Yong-Hao H., Gang P., Chun-Xiao G., Guang-Tian Z., Chinese Phys. Lett., 25 (2008), 1807.10.1088/0256-307X/25/5/077
Search in Google Scholar
[23] Ameri M., Boudia K., Rabhi A., Benaissa S., Al-Douri Y., Rais A., Hachemane D., Mater. Sci. Appl., 3 (2012), 861.10.4236/msa.2012.312126
Search in Google Scholar
[24] Yamaoka S., Shimomuro O., Nakazawa H., Fukunaga O., Solid State Commun., 33 (1980), 87.10.1016/0038-1098(80)90702-4
Search in Google Scholar
[25] Feng Z., Hu H., Cui S., Wang W.J., Physica B, 404 (2009), 2107.10.1016/j.physb.2008.11.201
Search in Google Scholar
[26] Drablia S., Meradji H., Ghemid S., Nouet G., El Haj Hassan F., Comp. Mater. Sci., 46 (2009), 376.10.1016/j.commatsci.2009.03.013
Search in Google Scholar
[27] El Haj Hassan F., Akbarzadeh H., Comp. Mater. Sci., 38 (2006), 362.10.1016/j.commatsci.2005.09.012
Search in Google Scholar
[28] Lin G.Q., Gong H., Wu P., Phys. Rev. B, 71 (2005), 85203.10.1103/PhysRevB.71.085203
Search in Google Scholar
[29] Vegard L., Z. Phys. Chem., 5 (1921), 17.10.1007/BF01349680
Search in Google Scholar
[30] Cheng Y., Lu L.-Y., Jia O.-H., Gou Q.-Q., Commun. Theor. Phys., 49 (2008), 1611.
Search in Google Scholar
[31] Bhardwaj P., Singh S., Measurement, 46 (2013), 1161.10.1016/j.measurement.2012.11.004
Search in Google Scholar
[32] Gökoğlu G., J. Phys. Chem. Solids., 69 (2008), 2924.10.1016/j.jpcs.2008.08.012
Search in Google Scholar
[33] Abo-Hassan K.M.M., Muhamad M.R., Radhakrishna S., Thin Solid Films, 491 (2005), 117.10.1016/j.tsf.2005.05.045
Search in Google Scholar
[34] Kaneko Y., Koda T., J. Cryst. Growth, 86 (1988), 72.10.1016/0022-0248(90)90701-L
Search in Google Scholar
[35] Shaukat A., Saeed Y., Nazir S., Ikram N., Tanveen M., Physica B, 404 (2009), 3964.10.1016/j.physb.2009.07.147
Search in Google Scholar
[36] Charifi Z., Baaziz H., El Haj Hassan F., Bouarissa N., J. Phys.-Condens. Mat., 17 (2005), 4083.10.1088/0953-8984/17/26/008
Search in Google Scholar
[37] Bachelet G.B., Christensen N.E., Phys. Rev. B, 31 (1985), 879.10.1103/PhysRevB.31.8799935831
Search in Google Scholar
[38] Zolweg R.J., Phys. Rev., 11 (1958), 113.10.1071/PH580113
Search in Google Scholar
[39] Kaneko Y., Morimoto K., Koda T., J. Ceram. Soc. Jpn., 52 (1985), 4385.10.1143/JPSJ.52.4385
Search in Google Scholar
[40] Kalpana G., Palanivel B., Rajagopalon M., Phys. Rev. B, 50 (1994), 12318.10.1103/PhysRevB.50.123189975390
Search in Google Scholar
[41] Singh H., Singh M., Kumar S., Kashyap M.K., Physica B, 406 (2011), 3825.10.1016/j.physb.2011.07.004
Search in Google Scholar
[42] Bernard J.E., Zunger A., Phys. Rev. Lett., 34 (1986), 5992.10.1103/PhysRevB.34.5992
Search in Google Scholar
[43] Swalin R.A., Thermodynamics of Solids, Wiley, New Work, 1972.
Search in Google Scholar
[44] Teles L.K., Furthmuller J., Scolfaro L.M.R., Leite J.R., Bechstedt F., Phys. Rev. B, 62 (2000), 2475.10.1103/PhysRevB.62.2475
Search in Google Scholar

Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys

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