Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

Berrahal, Mokhtar; Ameri, Mohammed; Al-Douri, Y.; Hashim, U.; Varshney, Dinesh; Ameri, Ibrahim; Boubchir, Mohamed; Abderrahim, Bennadji

doi:10.1515/msp-2015-0119

Abstract

The paper presents an investigation on crystalline, elastic and electronic structure in addition to the thermodynamic properties for a CeRu₄P₁₂ filled skutterudite device by using the full-potential linear muffin-tin orbital (FP-LMTO) method within the generalized gradient approximations (GGA) in the frame of density functional theory (DFT). For this purpose, the structural properties, such as the equilibrium lattice parameter, bulk modulus and pressure derivatives of the bulk modulus, were computed. By using the total energy variation as a function of strain we have determined the independent elastic constants and their pressure dependence. Additionally, the effect of pressure P and temperature T on the lattice parameters, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity for CeRu₄P₁₂ compound were investigated taking into consideration the quasi-harmonic Debye model.

References

[1] Heremans J., NanometerScale Thermoelectric Materials, in: BHUSHAN B. (Ed.), Springer Handbook on Nanotechnology, Springer, 2^nd ed, Heidelberg, 2007, p. 345.10.1007/978-3-540-29857-1_12
Search in Google Scholar
[2] He J., Tritt T.M., ThermaltoElectrical Energy Conversion from the Nanotechnology Perspective, in: Javier G.M. (Ed.), Nanotechnology for the Energy Challenge, Wiley-VCH, Weinheim, 2010, p. 47.10.1002/9783527629299.ch3
Search in Google Scholar
[3] Nolas G.S., Poon S.J., Kanatzidis M., MRS Bull., 31 (2006), 199.10.1557/mrs2006.45
Search in Google Scholar
[4] Sales B.C., Handbook on the Physics and Chemistry of Rare Earths, Elsevier, Amsterdam, 2003.
Search in Google Scholar
[5] Maple M.B., Ho P.C., Zapf V.S., Frederick N.A., Bauere D., Yuhasz W.M., Woodward F.M., Lynn J.W., J. Phys. Soc. Jpn., 71 (2002), 23.10.1143/JPSJS.71S.23
Search in Google Scholar
[6] Bauer E.D., Frederick N.A., Ho P.C., Zapf V.S., Maple M.B., Phys. Rev. B, 65 (2002), 100506.10.1103/PhysRevB.65.100506
Search in Google Scholar
[7] Danebrock M.E., Evers C.B.H., Jeitschko W., J. Phys. Chem. Solids, 57 (1996), 381.10.1016/0022-3697(95)00277-4
Search in Google Scholar
[8] Meisner G.P., Torikachvili M.S., Yang K.N., Maple M.B., Guertin R.P., J. Appl. Phys., 57 (1985), 3037.
Search in Google Scholar
[9] Takeda N., Ishikawa M., Physica B, 259 – 261 (1999), 92.10.1016/S0921-4526(98)01167-3
Search in Google Scholar
[10] Sekine C., Uchiumi T., Shirotani I., Yagi T., Phys. Rev. Lett., 79 (1997), 3218.10.1103/PhysRevLett.79.3218
Search in Google Scholar
[11] Meisner G.P., Torikachvili M.S., Yang K.N., Maple M.B., Guertin R.P., J. Appl. Phys., 57(1985), 3073.10.1063/1.335217
Search in Google Scholar
[12] Nordström L., Singh D.J., Phys. Rev. B, 53 (1996), 1103.10.1103/PhysRevB.53.11039983566
Search in Google Scholar
[13] Savrasov S.Y., Phys. Rev. B, 54 (1996), 16470.10.1103/PhysRevB.54.16470
Search in Google Scholar
[14] Perdew J.P., Ruzsinszky A., Csonka G.I., Vydrov O.A., Scuseria G.E., Constantin L.A., Zhou X., Burke K., Phys. Rev. Lett., 100 (2008), 136406.10.1103/PhysRevLett.100.13640618517979
Search in Google Scholar
[15] Perdew J.P., Phys. Rev. B, 33 (1986), 8822.10.1103/PhysRevB.33.88229938299
Search in Google Scholar
[16] Murnaghan F.D., Proc. N.A.S., 30 (1944), 244.10.1073/pnas.30.9.244107870416588651
Search in Google Scholar
[17] Shirotani I., Uchiumi T., Sekine C., Hiro M., Kimura S., J. Solid State Chem., 142 (1999), 146.10.1006/jssc.1998.8003
Search in Google Scholar
[18] Shirotani I., Noro T., Hayashi J., Sekine C., Giri R., Kikegawa T., J. Phys. Condens. Matter, 16 (2004), 1.10.1088/0953-8984/16/43/024
Search in Google Scholar
[19] Benalia S., Hachemaoui M., Rached D., J. Phys. Chem. Solids, 70 (2009), 622.10.1016/j.jpcs.2009.01.006
Search in Google Scholar
[20] Jeitschko W., Braun D.J., Acta Cryst. B, 33 (1977), 3401.10.1107/S056774087701108X
Search in Google Scholar
[21] Ameri M., Boudia K., Khenata R., Bouhafs B., Rais A., Bin Omran S., Abidri B., Al-Douri Y., Mat. Sci. Semicon. Proc., 16 (2013), 1508.10.1016/j.mssp.2013.05.003
Search in Google Scholar
[22] Ameri M., Abdelmounaim B., Sebane M., Khenata R., Varshney D., Bouhafs B., Ameri I., Mol. Simulat., 40 (11) (2014), 1.
Search in Google Scholar
[23] Ameri M., Slamani A., Abidri B., Ameri I., AlDouri Y., Bouhafs B., Varshney D., Adjadj A., Louahala N., Mat. Sci. Semicon. Proc., 27 (2014), 368.10.1016/j.mssp.2014.06.054
Search in Google Scholar
[24] Sato H., Sugawara H., Aoki Y., Harima H., Handbook of Magnetic Materials, Elsevier, 2009.
Search in Google Scholar
[25] Ashcroft N.W., Mermin D., Solid State Physics, Saunders College, Philadelphia, 1976.
Search in Google Scholar
[26] Mehl M.J., Osburn J.E., Papaconstantopoulos D.A., Klein B.M., Phys. Rev. B, 41 (1990), 10311.10.1103/PhysRevB.41.103119993438
Search in Google Scholar
[27] Mehl M.J., Klein B.M., Papaconstantopoulos D.A., First-Principles Calculation of Elastic Properties, in: West-Brook J.H., Fleisher R.L. (Eds.), Principles Intermetallic Compounds, Wiley, New York, 1995.
Search in Google Scholar
[28] Benalia S., Ameri M., Rached D., Khenata R., Rabah M., Bouhemadou A., Comput. Mat. Sci., 43 (2008), 1022.10.1016/j.commatsci.2008.02.018
Search in Google Scholar
[29] Rached H., Rached D., Khenata R., Reshak A.H., Rabah M., Phys. Status Solidi B, 246 (2009), 1580.10.1002/pssb.200844400
Search in Google Scholar
[30] Schreiber E., Anderson O.L., Soga N., Elastic Constants and their Measurement, McGraw-Hill, New York, 1973.
Search in Google Scholar
[31] Nakanishi Y., Yamaguchi T., Hazama H., Goto T., Matsuda T.D., Sugawara H., Sato H., Yoshizawa M., J. Phys. Soc. Jpn., 71 (2002), 249.10.1143/JPSJS.71S.249
Search in Google Scholar
[32] Born M., Math. Proc. Cambridge, 36 (1940), 160.10.1017/S0305004100017138
Search in Google Scholar
[33] Born M., Huang K., Dynamical Theory of Crystal Lattices, Clarendon Press, Oxford, 1956.
Search in Google Scholar
[34] Pugh S.F., Philos. Mag., 45 (1954), 823.10.1080/14786440808520496
Search in Google Scholar
[35] Ledbetter M.H., Elastic Properties, in: Reed R.P., Clark A.F. (Eds.), Materials at Low Temperatures, American Society for Metals, Ohio, 1983, p. 1.10.31399/asm.tb.mlt.t62860001
Search in Google Scholar
[36] Brazhkin V.V., Lyapin A.G., Hemley R.J., Philos. Mag., 82 (2002), 231.10.1080/01418610208239596
Search in Google Scholar
[37] Haines J., Leger J.M., Bocquillon G., Annu. Rev. Mater. Sci., 31 (2001), 1.10.1146/annurev.matsci.31.1.1
Search in Google Scholar
[38] Gercek H., Int. J. Rock Mech. Min., 44 (1) (2007), 1.10.1016/j.ijrmms.2006.04.011
Search in Google Scholar
[39] Sato H., Abe Y., Okada H., Matsuda T., Sugawara H., Aoki Y., Phys. Rev. B, 62 (2000), 15125.10.1103/PhysRevB.62.15125
Search in Google Scholar
[40] Kanai K., Takeda N., Nozawa S., Yokoya T., Ishikawa M., Shin S., Phys. Rev. B, 65 (2002), 041105(R).10.1103/PhysRevB.65.041105
Search in Google Scholar
[41] Blanco M.A., Francisco E., Luańa V., Comput. Phys. Commun., 158 (2004), 57.10.1016/j.comphy.2003.12.001
Search in Google Scholar
[42] Blanco M.A., Martin Pendas A., Francisco E., Recio J.M., Franco R., J. Mol. Struct. Theochem, 368 (1996), 245.10.1016/S0166-1280(96)90571-0
Search in Google Scholar
[43] Florez M., Recio J.M., Francisco E., Blanco M.A., Martin Pendas A., Phys. Rev. B, 66 (2002), 144112.
Search in Google Scholar
[44] Fahy S., Chang K.J., Louis S.G., Cohen M.L., Phys. Rev B, 35 (1989), 7840.
Search in Google Scholar
[45] Francisco E., Recio J.M., Blanco M.A., Martin Pendas A., J. Phys. Chem., 102 (1998), 1595.10.1021/jp972516j
Search in Google Scholar
[46] Francisco E., Blanco M.A., Sanjurjo G., Phys. Rev. B, 63 (2001), 094107.10.1103/PhysRevB.63.094107
Search in Google Scholar
[47] Poirier J. P., Introduction to the Physics of the Earth’s Interior, Cambridge University Press, Oxford, 2000.
Search in Google Scholar
[48] Hill R., P. Roy. Soc. A-Math. Phy., 65 (1952), 349.10.1088/0370-1298/65/5/307
Search in Google Scholar
[49] Petit A.T., Dulong P.L., Annu. Rev. Phys. Chem., 10 (1819), 395.
Search in Google Scholar
[50] Debye P., Ann. Phys.-New York, 39 (1912), 789.10.1002/andp.19123441404
Search in Google Scholar

Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

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