Abstract
In this paper, the structural, electronic and magnetic properties of the Ti2FeGe Heusler alloy with CuHg2Ti-type structure have been investigated using first-principles calculations based on density functional theory (DFT). It was predicted that the Ti2FeGe Heusler alloy is a half-metal with a magnetic moment of 2μ B per formula unit for the equilibrium lattice parameter. The minority-spin and spin-flip gaps were calculated to be 0.84 and 0.34 eV, respectively. In addition, the band structure and density of states (DOS) were studied. The magnetic moments of Ti(1) and Ti(2) atoms are antiparallel to that of Fe atoms showing ferrimagnetic arrangement. It was noted that the half-metallicity exists within a wide range of the lattice constant (5.54–6.55 Å) which makes the Ti2FeGe Heusler alloy an interesting material in the field of spintronics.
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Ahmadian, F. Half-metallic Ferromagnetism in the Ti2FeGe Heusler Compound: A First-Principles Study. J Supercond Nov Magn 26, 381–388 (2013). https://doi.org/10.1007/s10948-012-1734-7
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DOI: https://doi.org/10.1007/s10948-012-1734-7