CsCl (B2, Pm-3m) phase of lead chalcogenides and their ternary alloys: A computational study

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dc.authorid0000-0003-0949-2614en_US
dc.authorid0000-0002-4071-9285
dc.contributor.authorDemiray, Ferhat
dc.contributor.authorBerber, Savaş
dc.date.accessioned2021-06-23T19:53:50Z
dc.date.available2021-06-23T19:53:50Z
dc.date.issued2020
dc.departmentBAİBÜ, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümüen_US
dc.description.abstractWe report ab initio density functional theory calculations for PbX (X = S, Se, Te) compounds in the CsCl-type structure (B2, Pm-3m), and their related ternary alloys PbS1-xSex, PbS1-xTex, and PbSe1-xTex. The structural, electronic, vibrational, and optical properties have been investigated under zero and finite pressures. Our calculated lattice constant values for the binary compounds are in a reasonable agreement with previous experimental and theoretical studies. The lattice constants of ternary alloys have a linear dependence on the concentration x, indicating that the bonding character in ternary and binary alloys of lead chalcogenides are identical. We find that PbX (X = S, Se, Te) and their related ternary alloys have metallic character, and the bonding has both ionic and covalent contributions. The features in the electronic structures are closely related to the charge transfer from the Pb atom to the chalcogen, and electronegativity differences of the chalcogen atoms. Frequency-dependent dielectric functions show peculiar features to help identify the CsCl-phases by optical spectroscopy. Calculated phonon spectra indicate that both the binary compounds and the ternary alloys are dynamically stable only under pressure. A binary lead chalcogenide may be substitutionally doped by the other chalcogens up to 12% dopant concentrations.en_US
dc.identifier.doi10.1016/j.matchemphys.2020.123586
dc.identifier.issn0254-0584
dc.identifier.issn1879-3312
dc.identifier.scopus2-s2.0-85088657339en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.matchemphys.2020.123586
dc.identifier.urihttps://hdl.handle.net/20.500.12491/10284
dc.identifier.volume255en_US
dc.identifier.wosWOS:000574887100003en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorDemiray, Ferhat
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofMaterials Chemistry And Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectLead Chalcogenen_US
dc.subjectAb-initio Calculationsen_US
dc.subjectElectronic Structureen_US
dc.subjectTernary Alloysen_US
dc.titleCsCl (B2, Pm-3m) phase of lead chalcogenides and their ternary alloys: A computational studyen_US
dc.typeArticleen_US

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