Half-metallicity in a new Heusler alloy Ti2FeSn: A density functional study

Journal of the Korean Physical Society - Tập 64 - Trang 277-282 - 2014
F. Ahmadian1
1Department of Physics, Shahreza Branch, Islamic Azad University, Shahreza, Iran

Tóm tắt

First-principles calculations based on density functional theory for a new Heusler compound Ti2FeSn have been performed using the self-consistent full-potential linearized augmented plane wave method. The results showed that the Ti2FeSn Heusler alloy was a half-metallic ferrimagnet. The obtained total magnetic moment of Ti2FeSn was 2 μ B per formula unit for the equilibrium lattice parameter, which is in agreement with the Slater-Pauling rule (M tot = Z tot - 18). The calculated minority spin and spin-flip gaps were 0.79 eV and 0.38 eV, respectively. In addition, the band structure and the density of states were studied, and the reason for the appearance of a minority band gap is discussed. The Ti2FeSn alloy kept a 100% spin polarization at the Fermi level and had a half-metallic characteristic for lattice constants from 5.5 to 6.7 Å showing that it is an interesting material in the field of spintronics.

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Thông tin xuất bản

Journal of the Korean Physical Society

Tập 64

277-282

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