First Principles Study of Mechanical Stability and Thermodynamic Properties of K₂S under Pressure and Temperature Effect

Boufadi, F.; Bidai, K.; Ameri, M.; Bentouaf, A.; Bensaid, D.; Azzaz, Y.; Ameri, I.

doi:10.12693/APhysPolA.129.315

Journal

Acta Physica Polonica A

2016 | 129 | 3 | 315-322

Article title

First Principles Study of Mechanical Stability and Thermodynamic Properties of K₂S under Pressure and Temperature Effect

Authors

F. Boufadi , K. Bidai , M. Ameri , A. Bentouaf , D. Bensaid , Y. Azzaz , I. Ameri

Content

Full texts:

http://przyrbwn.icm.edu.pl/APP/PDF/129/a129z3p10.pdf [remote]

Title variants

Languages of publication

Abstracts

First principles calculations on structural, elastic and thermodynamic properties of K₂S have been made using the full-potential augmented plane-waves plus local orbitals within density functional theory using generalized gradient approximation for exchange correlation potentials. The ground state lattice parameter, bulk moduli have been obtained. The second-order elastic constants, Young and shear modulus, Poisson ratio, have also been calculated. Calculated structural, elastic and other parameters are in good agreement with available data. The elastic constants and thermodynamic quantities under high pressure and temperature are also calculated and discussed.

Keywords

62.20.de 81.40.Jj 71.15.Ap 62.20.dj

Discipline

Publisher

Institute of Physics, Polish Academy of Sciences

Journal

Acta Physica Polonica A

Year

2016

Volume

129

Issue

Pages

315-322

Physical description

Dates

published

2016-03

received

2015-1-018

Contributors

author

F. Boufadi

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria

author

K. Bidai

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria

author

M. Ameri

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria

author

A. Bentouaf

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria
Hassiba Ben Bouali University, Faculty of Sciences, Department of Physics, 02000 Chlef, Algeria

author

D. Bensaid

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria

author

Y. Azzaz

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria

author

I. Ameri

Djillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes, 22000, Algeria

References

[1] E. Zintle, A. Harder, B. Dauth, Z. Electrochem. 40, 588 (1934), doi: 10.1002/bbpc.19340400811
[2] J. Sangster, A.D. Pelton, J. Phase Equilib. 18, 190 (1997), doi: 10.1007/BF02665705
[3] W. Bührer, H. Bill, J. Phys. C Solid State Phys. 13, 5495 (1980), doi: 10.1088/0022-3719/13/30/014
[4] P.M. Mjwara, J.D. Comins, P.E. Ngoepe, W. Bührer, H. Bill, J. Phys. Condens. Matter 3, 4289 (1991), doi: 10.1088/0953-8984/3/23/017
[5] H. Kikuchi, H. Iyetomi, A. Hasegawa, J. Phys. Condens. Matter 10, 11439 (1989), doi: 10.1088/0953-8984/10/49/030
[6] D. Biseri, A. di Bona, P. Paradisi, S. Valeri, J. Appl. Phys. 87, 543 (2000), doi: 10.1088/0031-8949/88/03/035602
[7] A. Piccioli, R. Pegna, I. Fedorko, M. Giunta, N. Malakhov, Nucl. Instrum. Methods Phys. Res. A 518, 602 (2004), doi: 10.1016/j.nima.2003.11.096
[8] C. Joram, Nucl. Phys. B 78, 407-415 (1999), doi: 10.1016/S0920-5632(99)00578-2
[9] T. Minami, A. Hayashi, M. Tatsumisago, Solid State Ionics 136-137, 1015 (2000), doi: 10.1016/S0167-2738(00)00555-5
[10] J.S. Esher, Semiconductors and Semimetals, Academic Press, New York 1981, p. 195
[11] C. Gosh, Phys. Thin Films Photoemissive Mater. 12, 75 (1982)
[12] D. Bisero, B.M. van Oerle, G.J. Ernst, J.W.J. Verschuur, W.J. Witteman, Appl. Phys. Lett. 69, 3641 (1996), doi: 10.1063/1.117009
[13] D. Bisero, B.M. van Oerle, G.J. Ernst, J.W.J. Verschuur, W.J. Witteman, J. Appl. Phys. 82, 1384 (1997), doi: 10.1063/1.365915
[14] C.T. Campbell, J. Catal. 94, 436 (1985), doi: 10.1016/0021-9517(85)90208-8
[15] P. Soukiassian, H.I. Starnberg, in: Physics and Chemistry of Alkali Metal Adsorption, Eds. H.P. Bonzel, A.M. Bradshaw, G. Ertl, Elsevier, Amsterdam 1989, p. 449
[16] S. Hull, T.W.D. Farley, W. Hayes, M.T. Hutchings, J. Nucl. Mater. 160, 125 (1988), doi: 10.1016/0022-3115(88)90039-6
[17] W. Bührer, H. Bill, Helv. Phys. Acta 50, 431 (1977), doi: 10.5169/seals-114870
[18] W. Bührer, F. Altorfer, J. Mesot, H. Bill, P. Carron, H.J. Smith, J. Phys. Condens. Matter. 3, 1055 (1991), doi: 10.1088/0953-8984/3/9/002
[19] H. Khachai, R. Khenata, A. Bouhemadou, A.H. Reshak, A. Haddou, M. Rabah, B. Soudini, Solid State Commun. 147, 178 (2008), doi: 10.1016/j.ssc.2008.05.028
[20] S.M. Alay-e-Abbas, N. Sabir, Y. Saeed, A. Shaukat, Int. J. Mod. Phys. B 25, 3911 (2011), doi: 10.1142/S021797921110093X
[21] S.M. Alay-e-Abbas, A. Shaukat, J. Mater. Sci. 46, 1027 (2011), doi: 10.1007/s10853-010-4868-7
[22] R.D. Eithiraj, G. Jaiganesh, G. Kalpana, Int. J. Mod. Phys. B 23, 5027 (2009), doi: 10.1142/S0217979209052418
[23] A. Grzechnik, A. Vegas, K. Syassen, L. Loa, M. Hanfland, M. Jansen, J. Solid State Chem. 154, 603 (2000), doi: 10.1006/jssc.2000.8902
[24] A. Vegas, A. Grzechnik, K. Syassen, L. Loa, M. Hanfland, M. Jansen, Acta Crystallogr. B 57, 151 (2001), doi: 10.1107/S0108768100016621
[25] A. Vegas, A. Grzechnik, M. Hanfland, C. Muhle, M. Jansen, Solid State Sci. 4, 1077 (2002), doi: 10.1016/S1293-2558(02)01360-2
[26] J.C. Schon, Z. Cancarevic, M. Jansen, J. Chem. Phys. 121, 2289 (2004), doi: 10.1063/1.1766013
[27] Y.N. Zhuravlev, A.B. Kosobutskii, A.S. Poplavnoi, Russ. Phys. J. 48, 138 (2005), doi: 10.1007/s11182-005-0096-z
[28] P. Azavant, A. Lichanot, M. Rérat, Acta Crystallogr. B 50, 279 (1994), doi: 10.1107/S01087681193013849
[29] R.D. Eithiraj, G. Jaiganesh, G. Kalpana, M. Rajagopalan, Phys. Status Solidi B 244, 1337 (2007), doi: 10.1002/pssb.200642506
[30] H. Khachai, R. Khenata, A. Bouhemadou, A. Haddou J. Phys. Condens. Matter 21, 095404 (2009), doi: 10.1088/0953-8984/21/9/095404
[31] G.K.H. Madsen, P. Blaha, K. Schwarz, E. Sjöstedt, Phys. Rev. B 64, 195134 (2001), doi: 10.1103/PhysRevB.64.195134
[32] K. Schwarz, P. Blaha, G.K.H. Madsen, Comput. Phys. Commun. 147, 71 (2002), doi: 10.1016/S0010-4655(02)00206-0
[33] A.H. Reshak, S. Auluck, I.V. Kityk, J. Phys. D Appl. Phys. 42, 085406 (2009), doi: 10.1088/0022-3727/42/8/085406
[34] A.H. Reshak, X. Chen, F. Song, I.V. Kityk, S. Auluck, J. Phys. Condens. Matter 21, 205402 (2009), doi: 10.1088/0953-8984/21/20/205402
[35] A.H. Reshak, S. Auluck, I.V. Kityk, J. Phys. Chem. A 113, 1614 (2009), doi: 10.1021/jp8098522
[36] A.H. Reshak, I.V. Kityk, S. Auluck, J. Phys. Chem. B 114, 16705 (2010), doi: 10.1021/jp1072878
[37] A.H. Reshak, S. Auluck, D. Stys, I.V. Kityk, H. Kamarudin, J. Berdowski, Z. Tylczynski, J. Mater. Chem. 21, 17219 (2011), doi: 10.1039/C1JM12361K
[38] A.H. Reshak, H. Kamarudin, S. Auluck, B. Minofar, I.V. Kityk, Appl. Phys. Lett. 98, 201903 (2011), doi: 10.1063/1.3583674
[39] P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2k (2001), University of Technology, Vienna, Austria, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, http://www.wien2k.at
[39a] P. Blaha, K. Schwarz, P. Sorantin, S.B. Trickey, Comput. Phys. Commun. 59, 399 (1990), doi: 10.1016/0010-4655(90)90187-6
[40] J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992), doi: 10.1103/PhysRevB.45.13244
[41] P. Perdew, S. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
[42] E. Sjostedt, L. Nordstrom, D. Singh, J. Solid State Commun. 114, 15 (2000), doi: 10.1016/S0038-1098(99)00577-3
[43] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976), doi: 10.1103/PhysRevB.13.5188
[44] A.A. Maradudin, E.W. Montroll, G.H. Weiss, I.P. Ipatova, Theory of Lattice Dynamics in the Harmonic Approximation, Academic Press, New York 1971
[45] M.A. Blanco, E. Francisco, V. Luaña, Comput. Phys. Commun. 158, 57 (2004), doi: 10.1016/j.comphy.2003.12.001
[46] M.A. Blanco, A. Martin Pendas, E. Francisco, J.M. Recio, R. Franco, J. Mol. Struct. Theochem. 368, 245 (1996), doi: 10.1016/S0166-1280(96)90571-0
[47] M. Florez, J.M. Recio, E. Francisco, M.A. Blanco, A. Martin Pendas, Phys. Rev. B 66, 144112 (2002), doi: 10.1103/PhysRevB.66.144112
[48] F.D. Murnaghan, Proc. Natl. Acad. Sci. 30, 244 (1944), doi: 10.1073/pnas.30.9.244
[49] M.J. Mehl, Phys. Rev. B 47, 2493 (1993), doi: 10.1103/PhysRevB.47.2493
[50] R.G. Leissure, K. Foster, J.E. Hightower, D.S. Agosta, J. Alloys Comp. 356, 283 (2003), doi: 10.1016/S0925-8388(02)01272-0
[51] P. Rvindran, L. Fast, P.A. Korzhavyi, B. Johansen, J. Appl. Phys. 84, 4891 (1998), doi: 10.1063/1.368733
[52] V. Kanchana, G. Vaitheeswaran, A. Svane, A. Delin, J. Phys. Condens. Matter 18, 9615 (2006), doi: 10.1088/0953-8984/18/42/008
[53] E. Schreiber, O.L. Anderson, N. Soga, Elastic Constants and Their Measurements, McGraw-Hill, New York 1973
[54] A. Bouhemadou, R. Khanate, M. Kharoubi, T. Seddik, A.H. Reshak, Y.A. Douri, Comput. Mater. Sci. 45, 474 (2009), doi: 10.1016/j.commatsci.2008.11.013
[55] D. Heciri, L. Beldi, S. Drablia, H. Meradji, N.E. Derreadji, H. Belkhir, B. Bouhafs, Comput. Mater. Sci. 38, 609 (2007), doi: 10.1016/j.commatsci.2006.04.003
[56] B. Mayer, H. Anton, E. Bott, M. Methfessel, J. Sticht, P.C. Schmidt, Intermetallics 11, 23 (2003), doi: 10.1016/S0966-9795(02)00127-9
[57] M. Mattesini, R. Ahuja, B. Johansson, Phys. Rev. B 68, 184108 (2003), doi: 10.1103/PhysRevB.68.184108
[58] J. Haines, J.M. Leger, G. Bocquillon, Annu. Rev. Mater. Res. 31, 1 (2001), doi: 10.1146/annurev.matsci.31.1.1
[59] G. Vaitheeswaran, V. Kanchana, R.S. Kumar, A.L. Cornelius, M.F. Nicol, A. Savane, A. Delin, B. Johansson, Phys. Rev. B 76, 014107 (2007), doi: 10.1103/PhysRevB.76.014107
[60] S.F. Pugh, Philos. Mag. 45, 823 (1954), doi: 10.1080/14786440808520496
[61] S.D. Chaturvedi, S.B. Sharma, P.Paliwal, M Kumar., Phys. Status Solidi B 156, 171 (1989), doi: 10.1002/pssb.2221560117
[62] V.K. Jain, J. Shanker, Phys. Status Solidi B 114, 287 (1982), doi: 10.1002/pssb.2221140132
[63] A. Melillou, B.R.K. Gupta, J. Phys. 41, 813 (1991), doi: 10.1007/BF01599686

Document Type

Publication order reference

Identifiers

DOI

10.12693/APhysPolA.129.315

YADDA identifier

bwmeta1.element.bwnjournal-article-appv129n310kz