Electronic Structure and Thermodynamic Properties of RNi₅Sn (R = La, Ce, Pr, Nd) Compounds

• Authors: A. Jezierski , J. Kaczkowski , A. Szytuła
• Languages of publication: EN

Abstracts

EN

The electronic structure, pressure and temperature dependence of thermodynamic properties of RNi₅Sn (R = La, Ce, Pr, Nd) compounds are calculated by ab initio full potential local orbital minimum-base(ver. 9 and ver. 14) method. These compounds crystallize in the hexagonal crystal structure (space group P6_{c}/mmc, No. 194). The band calculations were performed in the scalar-relativistic mode for the exchange correlation potentials in the form of the Perdew-Burke-Ernzerhof general gradient approximation. In this work we present the band structures of LaNi₅Sn, CeNi₅Sn, NdNi₅Sn and PrNi₅Sn compounds. The thermodynamic properties (bulk modulus, Debye temperature) are calculated in the Debye-Grüneisen model using the equation of states in the form of Birch-Murnaghan, Poirier-Tarantola and Vinet. Our results have shown that values of thermodynamic properties depend on the method of calculations.

Keywords

EN

71.15.Mb; 71.20.Eh; 64.30.Ef; 65.40.Ba

Discipline

• 64.30.Ef: Equations of state of pure metals and alloys
• 71.20.Eh: Rare earth metals and alloys
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 65.40.Ba: Heat capacity(for specific heat of magnetic materials, see 75.40.-s)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 127
• Issue: 2
• Pages: 257-259

Dates

published

2015-02

Contributors

author

A. Jezierski

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

author

J. Kaczkowski

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

author

A. Szytuła

• M. Smoluchowski Institute of Physics, Jagiellonian University, W.S. Reymonta 4, 30-059 Kraków, Poland

References

• [1] O. Moze, W. Kockelmann, E. Bruck, K.H.J. Buschow, J. Alloys Comp. 279, 110 (1998), doi: 10.1016/S0925-8388(98)00669-0
• [2] I.I. Bulyk, Int. J. Hydrogen Energy 24, 927 (1999), doi: 10.1016/S0360-3199(98)00169-4
• [3] Y. Takaguchi, K. Tanaka, J. Alloys Comp. 297, 73 (2000), doi: 10.1016/S0925-8388(99)00551-4
• [4] M. Sato, V.A. Yartys, J. Alloys Comp. 373, 161 (2004), doi: 10.1016/j.jallcom.2003.10.027
• [5] Y. Zhuang, H. Deng, J. Liu, O. Yao, J. Alloys Comp. 363, 223 (2004), doi: 10.1016/S0925-8388(03)00475-4
• [6] D.P. Rojas, L.C.J. Pereira, P. Salamakha, E.B. Lopes, J.C. Waerenborgh, L.M. da Silva, F.G. Gandra, J. Alloys Comp. 391, L5 (2005), doi: 10.1016/j.jallcom.2004.08.052
• [7] M. Sato, M. Stange, J.P. Maehlen, V.A. Yartys, J. Alloys Comp. 397, 165 (2005), doi: 10.1016/j.jallcom.2005.01.031
• [8] Yu. Tyvanchuk, L.P. Romaka, A. Szytuła, R. Duraj, A. Zarzycki, Acta Phys. Pol. A 123, 145 (2013), doi: 10.12693/APhysPolA.123.145
• [9] http://www.fplo.de
• [10] K. Koepernik, H. Eschrig, Phys. Rev. B 59, 1743 (1999), doi: 10.1103/PhysRevB.59.1743
• [11] I. Opahle, K. Koepernik, H. Eschrig, Phys. Rev. B 60, 14035 (1999), doi: 10.1103/PhysRevB.60.14035
• [12] H. Eschrig, K. Koepernik, I. Chaplygin, J. Solid State Chem. 176, 482 (2003), doi: 10.1016/S0022-4596(03)00274-3
• [13] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
• [14] J.P. Perdew, K. Burke, M. Ernzerhof, Erratum: Phys. Rev. Lett. 78, 1396 (1997), doi: 10.1103/PhysRevLett.78.1396
• [15] http://azufre.quimica.uniovi.es/software.html#gibbs2
• [16] A. Otero de la Roza, V. Luana, Comput. Phys. Commun. 182, 1708 (2011), doi: 10.1016/j.cpc.2011.04.016
• [17] A. Otero de la Roza, V. Luana, Comput. Phys. Commun. 182, 2232 (2011), doi: 10.1016/j.cpc.2011.05.009
• [18] A. Otero de la Roza, V. Luana, Phys. Rev. B 84, 184103 (2011), doi: 10.1103/PhysRev.84.184103
• [19] F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944)
• [20] F. Birch, Phys. Rev. 71, 809 (1947), doi: 10.1103/PhysRev.71.809
• [21] F. Birch, J. Geophys. Res. 83, 1257 (1978), doi: 10.1029/JB083iB03p01257
• [22] J.-P. Poirier, A. Tarantola, Phys. Earth Planet Inter. 109, 1 (1998), doi: S0031-9201(98)00112-5
• [23] P. Vinet, J. Ferrante, J.R. Smith, J.H. Rose, J. Phys. C Solid State Phys. 19, L467 (1986), doi: 10.1088/0022-3719/19/20/001
• [24] P. Vinet, J.H. Rose, J. Ferrante, J.R. Smith, J. Phys. Condens. Matter 1, 1941 (1989), doi: 10.1088/0953-8984/1/11/002

Identifiers

DOI

10.12693/APhysPolA.127.257