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dc.contributor.authorKhaledialidusti, Rasoul
dc.contributor.authorKumar Mishra, Abhishek
dc.contributor.authorBarnoush, Afrooz
dc.date.accessioned2019-10-02T06:06:21Z
dc.date.available2019-10-02T06:06:21Z
dc.date.created2019-10-01T14:59:06Z
dc.date.issued2019
dc.identifier.citationAIP Advances. 2019, 9 (065021), .nb_NO
dc.identifier.issn2158-3226
dc.identifier.urihttp://hdl.handle.net/11250/2619685
dc.description.abstractChalcopyrite (CuFeS2) is an antiferromagnetic semiconductor with promising magnetic and electrical properties, although these properties are not yet completely understood. The structural, magnetic, and electronic properties of bulk CuFeS2 were studied via first-principles plane-wave pseudopotential calculations based on density functional theory (DFT) using DFT+U and hybrid functional B3LYP methodology. The temperature-dependent structural, thermal, and mechanical properties of tetragonal CuFeS2 were also investigated via density functional perturbation theory. Furthermore, the structural parameters, elastic constants, bulk and shear moduli, volume expansion, and specific heats as a function of temperature were evaluated. Tetragonal CuFeS2 was found to exhibit negative thermal expansion behavior at temperatures lower than 100 K. A comprehensive comparison of the various calculated parameters with earlier published studies is also presented along with available experimental data and used as a basis to critically discuss the various properties of CuFeS2.nb_NO
dc.language.isoengnb_NO
dc.publisherAIP Publishing, American Institute of Physicsnb_NO
dc.rightsNavngivelse 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/deed.no*
dc.titleTemperature-dependent properties of magnetic CuFeS2 from first-principles calculations: Structure, mechanics, and thermodynamicsnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionpublishedVersionnb_NO
dc.source.volume9nb_NO
dc.source.journalAIP Advancesnb_NO
dc.identifier.doi0.1063/1.5084308
dc.identifier.cristin1732522
dc.description.localcodeOpen Access. All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).nb_NO
cristin.unitcode194,64,92,0
cristin.unitnameInstitutt for maskinteknikk og produksjon
cristin.ispublishedtrue
cristin.fulltextoriginal
cristin.qualitycode1


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