The Mechanical, Electronic and Optical Properties of Sn2P2S6 Compound in Different Phases

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dc.contributor.authorKoc, Husnu
dc.contributor.authorPalaz, Selami
dc.contributor.authorSimsek, Sevket
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorOzbay, Ekmel
dc.date.accessioned2024-12-24T19:28:15Z
dc.date.available2024-12-24T19:28:15Z
dc.date.issued2021
dc.departmentSiirt Üniversitesi
dc.description.abstractIn present paper, the structural, mechanical, and electronic properties of the Sn2P2S6 compound under different pressures by the density functional methods in the generalized gradient approximation have been examined in the ferroelectric (Pc) and paraelectric (P2_1/c) phases. The lattice parameters, mechanical properties, electronic bands structures and partial density of states for both phases are presented and analyzed. The nonlinear optical properties and electro-optic effects of Sn2P2S6-Pc have been studied by the density functional theory in the local density approximation. Our structural estimation and some other results are in agreement with the available experimental and theoretical data. We present calculations of the frequency-dependent complex dielectric function (omega) and the second harmonic generation response coefficient chi ((2)) (-2 omega, omega, omega) over a large frequency range. The electronic linear electro-optic susceptibility chi ((2)) (-omega, omega, 0) is also evaluated below the band gap. These results are based on a series of the LDA calculation. The results for chi ((2)) (-omega, omega, 0) are in agreement with the experiment below the band gap and those for chi ((2)) (-omega, omega, 0) are compared with the experimental data where available.
dc.description.sponsorshipproject DPT-HAMIT; Turkish Academy of Sciences; [NATO-SET-193]
dc.description.sponsorshipThis work is supported by the projects DPT-HAMIT and NATO-SET-193. One of the authors (Ekmel Ozbay) acknowledges partial support from the Turkish Academy of Sciences.
dc.identifier.doi10.1080/10584587.2021.1921535
dc.identifier.endpage70
dc.identifier.issn1058-4587
dc.identifier.issn1607-8489
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85120646381
dc.identifier.scopusqualityQ3
dc.identifier.startpage56
dc.identifier.urihttps://doi.org/10.1080/10584587.2021.1921535
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6986
dc.identifier.volume220
dc.identifier.wosWOS:000724575500008
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofIntegrated Ferroelectrics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectAb initio calculation
dc.subjectelectronic structure
dc.subjectmechanical properties
dc.subjectoptical properties
dc.titleThe Mechanical, Electronic and Optical Properties of Sn2P2S6 Compound in Different Phases
dc.typeArticle

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