Electronic Structure and Thermodynamic Properties of RNi5Sn (R = La, Ce, Pr, Nd) Compounds |
| A. Jezierskia, J. Kaczkowski a and A. Szytuła b
aInstitute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland bM. Smoluchowski Institute of Physics, Jagiellonian University, W.S. Reymonta 4, 30-059 Kraków, Poland |
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| 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 P6c/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. |
DOI: 10.12693/APhysPolA.127.257 PACS numbers: 71.15.Mb, 71.20.Eh, 64.30.Ef, 65.40.Ba |