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Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods
electronic structure of compounds
density functional theory
hydrogen storage
thermodynamic properties
ab initio calculations
The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in a good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier–Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0<P<9 GPa and the temperature range 0<T<300 K.
cris.lastimport.scopus | 2024-04-07T13:20:33Z | |
dc.abstract.en | The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in a good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier–Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0<P<9 GPa and the temperature range 0<T<300 K. | pl |
dc.affiliation | Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego | pl |
dc.contributor.author | Jezierski, Andrzej | pl |
dc.contributor.author | Szytuła, Andrzej - 100232 | pl |
dc.date.accessioned | 2016-01-04T09:44:00Z | |
dc.date.available | 2016-01-04T09:44:00Z | |
dc.date.issued | 2016 | pl |
dc.description.physical | 48-54 | pl |
dc.description.publication | 0,4 | pl |
dc.description.volume | 234 | pl |
dc.identifier.doi | 10.1016/j.jssc.2015.11.003 | pl |
dc.identifier.eissn | 1095-726X | pl |
dc.identifier.issn | 0022-4596 | pl |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/18823 | |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights | Dodaję tylko opis bibliograficzny | * |
dc.rights.licence | bez licencji | |
dc.rights.uri | * | |
dc.subject.en | electronic structure of compounds | pl |
dc.subject.en | density functional theory | pl |
dc.subject.en | hydrogen storage | pl |
dc.subject.en | thermodynamic properties | pl |
dc.subject.en | ab initio calculations | pl |
dc.subtype | Article | pl |
dc.title | Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods | pl |
dc.title.journal | Journal of Solid State Chemistry | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |