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• W3182927150 endingPage "110418" @default.
• W3182927150 startingPage "110418" @default.
• W3182927150 abstract "This paper reports ab initio computed results of stability, phonon, electronic, magnetic, and surface properties of Co 2 NbAl and Co 2 ZrAl full-Heusler alloys. These alloys are stable, which is confirmed by formation energy, cohesive energy, and phonon spectra. The total magnetic moments of these alloys follow the Slater-Pauling (SP) rule (M t = Z t -24). The Nb (111) and Al (111)-terminations of Co 2 NbAl show half-metallic characteristic, while other terminations are metallic due to the majority density of states (DOS) and the minority DOS at the Fermi level. CoCrNbAl and CoCrZrAl show half-metallicity while CoMnZrAl and CoFeNbAl exhibit metallic nature after the substitution of Cr, Mn, and Fe atom in Co 2 NbAl and Co 2 ZrAl, respectively. The electronic structures exhibit the band gaps of 0.39 eV, 0.24 eV, and 1.19 eV for CoFeNbAl, CoCrNbAl, and CoCrZrAl, respectively. The calculated values of the magnetic moments are in good agreement with experimental data. The results confirm that Co 2 NbAl, Co 2 ZrAl, CoFeNbAl, CoCrNbAl, and CoCrZrAl can be promising alloys for spintronic devices. • The magnetic moments of Co 2 NbAl and Co 2 ZrAl follow the Slater-Pauling rule. • For substitution of Fe, CoFeNbAl shows half-metallicity. For substitution of Mn, CoMnZrAl is magnetic. • For the substitution of Cr, both CoCrNbAl and CoCrZrAl show half-metallicity." @default.
• W3182927150 created "2021-07-19" @default.
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• W3182927150 date "2021-10-01" @default.
• W3182927150 modified "2023-09-25" @default.
• W3182927150 title "Ab initio predictions of stability, half-metallicity and magnetism in Co2NbAl and Co2ZrAl full-Heusler alloys" @default.
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• W3182927150 doi "https://doi.org/10.1016/j.vacuum.2021.110418" @default.
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