Thèses en ligne de l'université 8 Mai 1945 Guelma

Etude de premier principes des propriétés physiques des composés antiperovskite: cas des composés XNS3 (X=Sb, Bi et As)

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dc.contributor.author Zenati, Halim
dc.date.accessioned 2022-11-13T09:21:28Z
dc.date.available 2022-11-13T09:21:28Z
dc.date.issued 2022
dc.identifier.uri http://dspace.univ-guelma.dz/jspui/handle/123456789/13916
dc.description.abstract In this work we present a first principles study of the structural, vibrational and thermodynamic properties of the compounds SbNSr3, BiNSr3 and AsNSr3 which crystallize in an antiperovskite simple cubic structure. Our calculations are performed using the pseudopotential method with plane waves (PP - PW) in the context of the density functional theory DFT, the term of the exchange potential and correlation is evaluated by the generalized gradient approximation (GGA). The phonon spectra as well as the densities of states of the DOS phonons are evaluated. The thermodynamic quantities (entropy, heat capacity, free energy and internal energy) are also calculated and evaluated as a function of the temperature. en_US
dc.language.iso fr en_US
dc.publisher université de guelma en_US
dc.subject principes des propriétés physiques ,des composés antiperovskite, cas des composés XNS3 (X=Sb, Bi et As) en_US
dc.title Etude de premier principes des propriétés physiques des composés antiperovskite: cas des composés XNS3 (X=Sb, Bi et As) en_US
dc.type Working Paper en_US


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