Comparing half-metallic, MOKE, and thermoelectric behavior of the CrTiZ (Z = As, P) half-Heuslers: a DFT study

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dc.contributor.authorSadeghi, Mohammadcs
dc.contributor.authorZelati, Amircs
dc.contributor.authorBoochani, Arashcs
dc.contributor.authorArman, Alics
dc.contributor.authorMirzaei, Saeedcs
dc.coverage.issue4cs
dc.coverage.volume8cs
dc.date.accessioned2021-11-24T11:54:35Z
dc.date.available2021-11-24T11:54:35Z
dc.date.issued2021-04-01cs
dc.description.abstractStructural, half-metallic, magneto-optic, and thermoelectric properties of CrTiZ (Z = As, P) half-Heusleres compounds are investigated based on density functional theory. These compounds have mechanical stability in the ferromagnetic state with a high bulk modulus. They are often half-metallic with a large and integer magnetic moment and are very attractive in spintronics, magneto-optics applications. The magnetic moments of CrTiAs and CrTiP were 2.9865 mu (B) and 3.00 mu (B), respectively, which were attributed to their ferromagnetic phase. Additionally, the positive sign of the phonon branches indicates the dynamic stability of these compounds. Applying both GGA and mBJ approximations, CrTiAs and CrTiP compounds exhibited a half-metallic nature by 100% spin polarization. The Kerr angle obtained from magneto-optic results demonstrated a high-intense peak for these compounds in the visible edge with a negative sign. Eventually, a figure of merit with a value above the room temperature was found for both compounds in which the holes are charge carriers.en
dc.formattextcs
dc.format.extent1-11cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationMaterials Research Express. 2021, vol. 8, issue 4, p. 1-11.en
dc.identifier.doi10.1088/2053-1591/abf6fdcs
dc.identifier.issn2053-1591cs
dc.identifier.other172919cs
dc.identifier.urihttp://hdl.handle.net/11012/202971
dc.language.isoencs
dc.publisherIOP Publishingcs
dc.relation.ispartofMaterials Research Expresscs
dc.relation.urihttps://iopscience.iop.org/article/10.1088/2053-1591/abf6fdcs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/2053-1591/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectCrTiZ (Z = Asen
dc.subjectP)en
dc.subjectHalf-Heusler compoundsen
dc.subjectDFTen
dc.subjectelectronic propertiesen
dc.subjectthermoelectric propertiesen
dc.titleComparing half-metallic, MOKE, and thermoelectric behavior of the CrTiZ (Z = As, P) half-Heuslers: a DFT studyen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-172919en
sync.item.dbtypeVAVen
sync.item.insts2021.11.24 12:54:35en
sync.item.modts2021.11.24 12:15:23en
thesis.grantorVysoké učení technické v Brně. Středoevropský technologický institut VUT. Sdílená laboratoř RP1cs
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