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dc.contributor.authorRighi, H.
dc.contributor.authorRached, Djamel
dc.contributor.authorBenalia, S.
dc.contributor.authorRabah, Khenata, Prof. Dr.
dc.contributor.authorS, Omran
dc.contributor.authorAli Hussain, Reshak, Prof. Dr.
dc.date.accessioned2014-01-15T03:44:17Z
dc.date.available2014-01-15T03:44:17Z
dc.date.issued2012-03
dc.identifier.citationComputational Materials Science, vol. 54(1), 2012, pages 303-311en_US
dc.identifier.issn0927-0256
dc.identifier.urihttp://www.sciencedirect.com/science/article/pii/S0927025611005489
dc.identifier.urihttp://dspace.unimap.edu.my:80/dspace/handle/123456789/31219
dc.descriptionLink to publisher's homepage at http://www.elsevier.com/en_US
dc.description.abstractThe structural, elastic, thermodynamic, electronic and magnetic properties of ferromagnetic tetragonal PrNi 2Si 2 and PrNi 2Ge 2 compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation potential is treated within the local spin density approximation of Perdew and Wang (LSDA-PW). Moreover, we have added the Coulomb interaction U to improve the electronic band structure calculations and the magnetic properties. The calculated structural parameters are in good agreement with the experimental data. The elastic constants C ij are predicted using the total energy variation versus strain technique. The polycrystalline elastic moduli, namely; shear modulus, Young's modulus, Poisson's ratio, sound velocities and Debye temperature are derived from the obtained single-crystal elastic constants. Ductility behavior of these compounds is interpreted via the calculated elastic constants C ij. Electronic and bonding properties are discussed from the calculations of band structure and density of states. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of the bulk modulus, lattice constant, heat capacities and Debye temperature with pressure and temperature are successfully obtained.en_US
dc.language.isoenen_US
dc.publisherElsevier B.V.en_US
dc.subjectElastic constantsen_US
dc.subjectElectronic structureen_US
dc.subjectFP-LMTOen_US
dc.subjectMagnetic propertiesen_US
dc.subjectThermal propertiesen_US
dc.titleTheoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi 2Si 2 and PrNi 2Ge 2en_US
dc.typeArticleen_US
dc.contributor.urlrachedj@yahoo.fren_US
dc.contributor.urlkhenata_rabah@yahoo.fren_US
dc.contributor.urlmaalidph@yahoo.co.uken_US


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