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Comparing half-metallic, MOKE, and thermoelectric behavior of the CrTiZ (Z = As, P) half-Heuslers: a DFT study
Mälardalen University, School of Business, Society and Engineering, Future Energy Center.ORCID iD: 0000-0002-6978-2771
Birjand Univ Technol, Dept Basic Sci, Birjand, Iran..
Islamic Azad Univ, Kermanshah Branch, Dept Phys, Kermanshah, Iran..
Sharif Univ Branch, Vacuum Technol Res Grp, ACECR, Tehran, Iran..
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2021 (English)In: Materials Research Express, E-ISSN 2053-1591, Vol. 8, no 4, article id 046302Article in journal (Refereed) Published
Abstract [en]

Structural, 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.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2021. Vol. 8, no 4, article id 046302
Keywords [en]
CrTiZ (Z = As, P), Half-Heusler compounds, DFT, electronic properties, thermoelectric properties
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:mdh:diva-54215DOI: 10.1088/2053-1591/abf6fdISI: 000642196000001Scopus ID: 2-s2.0-85105553581OAI: oai:DiVA.org:mdh-54215DiVA, id: diva2:1555004
Available from: 2021-05-17 Created: 2021-05-17 Last updated: 2022-03-22Bibliographically approved

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Sadeghi, Mohammad

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