Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods

2016
journal article
article
2
cris.lastimport.scopus2024-04-07T13:20:33Z
dc.abstract.enThe 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.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiegopl
dc.contributor.authorJezierski, Andrzejpl
dc.contributor.authorSzytuła, Andrzej - 100232 pl
dc.date.accessioned2016-01-04T09:44:00Z
dc.date.available2016-01-04T09:44:00Z
dc.date.issued2016pl
dc.description.physical48-54pl
dc.description.publication0,4pl
dc.description.volume234pl
dc.identifier.doi10.1016/j.jssc.2015.11.003pl
dc.identifier.eissn1095-726Xpl
dc.identifier.issn0022-4596pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/18823
dc.languageengpl
dc.language.containerengpl
dc.rightsDodaję tylko opis bibliograficzny*
dc.rights.licencebez licencji
dc.rights.uri*
dc.subject.enelectronic structure of compoundspl
dc.subject.endensity functional theorypl
dc.subject.enhydrogen storagepl
dc.subject.enthermodynamic propertiespl
dc.subject.enab initio calculationspl
dc.subtypeArticlepl
dc.titleElectronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methodspl
dc.title.journalJournal of Solid State Chemistrypl
dc.typeJournalArticlepl
dspace.entity.typePublication
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