Ab-initio calculations: structural, electronic and elastic properties of LiX2Ge (X: Rh, Cu, Ni, Pd) Heusler compounds

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dc.contributor.authorAyhan, Seyfettin
dc.contributor.authorBalci, Gulten Kavak
dc.date.accessioned2024-04-24T17:08:00Z
dc.date.available2024-04-24T17:08:00Z
dc.date.issued2019
dc.departmentDicle Üniversitesien_US
dc.description.abstractIn this study, the structural, electronic and elastic properties of LiX2Ge (X: Rh, Cu, Pd, Ni) Heusler phase compounds were investigated with density functional theory based on the FP-LAPW method implemented in a Wien2k package. PBE-GGA was used as an exchange and correlation potentials. The lattice constants, total energy, bulk modulus and cohesive energy of these compounds were determined. The density of states (DOS), electronic band gap and electron density were depicted. All compounds were revealed the metallic feature. The elastic properties of these structures were investigated employing the cubic-elastic code developed by Jamal and elastic code developed by Golesorkhtabar et al. The elastic constants, bulk modulus, Young's modulus, shear modulus, Poisson's ratio, Debye temperature, and elastic anisotropy factor of all compounds were calculated. It is concluded that all the structures were mechanically stable because they confirmed to Born's criteria. These results were also found to be in good agreement with previous studies and experimental data.en_US
dc.description.sponsorshipDicle University Scientific Research project coordination unit [FEN.15.016]en_US
dc.description.sponsorshipThis research was funded by the Dicle University Scientific Research project coordination unit (project no: FEN.15.016). Thanks to Prof. Peter Blaha and Prof. Karlheinz Schwarz for supplied free Wien2k code to us.en_US
dc.identifier.doi10.1088/2053-1591/ab250c
dc.identifier.issn2053-1591
dc.identifier.issue8en_US
dc.identifier.scopus2-s2.0-85069562958
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1088/2053-1591/ab250c
dc.identifier.urihttps://hdl.handle.net/11468/17149
dc.identifier.volume6en_US
dc.identifier.wosWOS:000470816400009
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoenen_US
dc.publisherIop Publishing Ltden_US
dc.relation.ispartofMaterials Research Express
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHeusler Alloysen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectStructural Propertiesen_US
dc.subjectElectronic Propertiesen_US
dc.subjectElastic Propertiesen_US
dc.titleAb-initio calculations: structural, electronic and elastic properties of LiX2Ge (X: Rh, Cu, Ni, Pd) Heusler compoundsen_US
dc.titleAb-initio calculations: structural, electronic and elastic properties of LiX2Ge (X: Rh, Cu, Ni, Pd) Heusler compounds
dc.typeArticleen_US

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