Ab-initio investigation of the electronic, lattice dynamic and thermodynamic properties of ScCd intermetallic alloy

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dc.contributor.authorAdetunji, B.I
dc.contributor.authorOlayinka, A.S
dc.contributor.authorFashae, J.B
dc.contributor.authorOzebo, V.C.
dc.contributor.authorAdebayo, G.A
dc.date.accessioned2022-01-10T08:06:31Z
dc.date.available2022-01-10T08:06:31Z
dc.date.issued2016
dc.descriptionScholarly articlesen_US
dc.description.abstractThe electronic structures, lattice dynamics and thermodynamic properties of rare-earth intermetallic ScCd alloy are studied by the first-principles plane-wave pseudopotential method within the generalized gradient approximation in the framework of density func tional pertubation theory. The band structure, density of states, phonon dispersion frequencies, vibrational free energy Fvib, specific heat capacity CV and entropy are studied between 0 K and 1500 K. Finally, using the calculated phonon density of states, the thermodynamic properties are determined within the quasi-harmonic approximation and a value of 47.9 (J/mol ยท K) at 300 K for specific heat capacity of ScCd is predicteden_US
dc.identifier.citationAdetunji, B.I., A.S. Olayinka, J.B. Fashae, V.C. Ozebo and G.A. Adebayo (2016). Ab-initio investigation of the electronic, lattice dynamic and thermodynamic properties of ScCd intermetallic alloy. International Journal of Modern Physics B 30 (24).en_US
dc.identifier.otherDOI: 10.1142/S0217979216501757
dc.identifier.urihttps://ir.unilag.edu.ng/handle/123456789/10045
dc.language.isoenen_US
dc.publisherWorld Scientificen_US
dc.relation.ispartofseriesInternational Journal of Modern Physics;30(24)
dc.subjectThermodynamics propertiesen_US
dc.subjectHeat Capacityen_US
dc.subjectElectronic structureen_US
dc.subjectLattice dynamicsen_US
dc.subjectResearch Subject Categories::NATURAL SCIENCESen_US
dc.titleAb-initio investigation of the electronic, lattice dynamic and thermodynamic properties of ScCd intermetallic alloyen_US
dc.typeArticleen_US
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