First-Principles Study on PdMnSn and PtMnSn Compounds inC1(b)Structure

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dc.contributor.authorArikan, Nihat
dc.contributor.authorYildiz, Yasin Gokturk
dc.contributor.authorYildiz, Gokcen Dikici
dc.date.accessioned2021-01-14T18:10:38Z
dc.date.available2021-01-14T18:10:38Z
dc.date.issued2020
dc.departmentKKÜ
dc.descriptionYILDIZ, Yasin Gokturk/0000-0002-1391-1888; YILDIZ, Gokcen DIKICI/0000-0002-5751-0795
dc.description.abstractThe phase stability, the electronic, mechanic and lattice dynamical properties ofC1(b)-type PdMnSn and PtMnSn compounds were investigated using first principles density functional calculations within the generalized gradient approximation. The computed lattice constants of PdMnSn and PtMnSn compounds were in line with the experimental and theoretical data in the published literature. The elastic constants in theC1(b)structure for PdMnSn and PtMnSn compounds were carried out using the energy-strain method. The computed values of three independent elastic constants, both compounds are mechanically stable in theC1-type crystal structure and met the stability criteria. The electronic structure, total and partial density values of states, and total magnetic moment of these compounds were calculated and the evaluations were carried out by comparing with the existing results. Dynamic properties of PdMnSn and PtMnSn compounds were obtained using the density functional perturbation theory. Both of the compounds were dynamically stable due to the absence of the imaginary phonon frequencies. In addition, it was found that the compounds had a rapid rise in specific heat capacities from 0 to 300 K.en_US
dc.identifier.citationBu makale açık erişimli değildir.en_US
dc.identifier.doi10.1134/S1063776120050015
dc.identifier.endpage680en_US
dc.identifier.issn1063-7761
dc.identifier.issn1090-6509
dc.identifier.issue5en_US
dc.identifier.scopus2-s2.0-85087420178
dc.identifier.scopusqualityQ3
dc.identifier.startpage673en_US
dc.identifier.urihttps://doi.org/10.1134/S1063776120050015
dc.identifier.urihttps://hdl.handle.net/20.500.12587/12709
dc.identifier.volume130en_US
dc.identifier.wosWOS:000545116400006
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPLEIADES PUBLISHING INCen_US
dc.relation.ispartofJOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.titleFirst-Principles Study on PdMnSn and PtMnSn Compounds inC1(b)Structureen_US
dc.typeArticle

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