Resumo

TALEB, A. et al. Structural, magneto-electronic and thermophysical properties of the new d⁰ quaternary heusler compounds KSrCZ (Z =P, As, Sb). Rev. mex. fis. [online]. 2020, vol.66, n.3, pp.265-272.  Epub 25-Mar-2021. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.66.265.

Investigation of band structure and the thermo-physical response of the d0 new quaternary Heusler compounds KSrCZ (Z = P, As, Sb) within the framework of density functional theory with full-potential linearized augmented plane wave method has been analyzed. Results showed that type - Y3 is the most favorable atomic arrangement. All the compounds are found to be half-metallic ferromagnetic materials with an integer magnetic moment of 2.00 μB and a half-metallic gap EHM of 0.292, 0.234, and 0.351 eV, respectively. The half-metallicity of KSrCZ (Z = P, As, Sb) compounds can be kept in a quite large hydrostatic strain. Thermoelectric properties of the KSrCZ (Z = P, As, Sb) materials are additionally computed over an extensive variety of temperatures, and it is discovered that all compounds demonstrate a higher figure of merit. The properties of half-metallicity and higher Seebeck coefficient make these materials a promising candidates for thermoelectric and spintronic device applications.

Palavras-chave : Quaternary heusler compounds; electronic structures; magnetic properties; thermoelectric properties; 63.20.Dj; 71.15.Mb; 62.50.+p; 72.15.Jf; 71.20.Be.

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