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2015 | 127 | 2 | 257-259
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Electronic Structure and Thermodynamic Properties of RNi₅Sn (R = La, Ce, Pr, Nd) Compounds

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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.
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Contributors
author
  • Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland
author
  • Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland
author
  • M. Smoluchowski Institute of Physics, Jagiellonian University, W.S. Reymonta 4, 30-059 Kraków, Poland
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv127n2029kz
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