Abstract
ABSTRACT The structural, electronic, mechanical and magnetic properties of Fe2-x Co x TiSn (x = 0, 0.5, 1, 1.5, 2) Heusler alloys in L21 (Cu2MnAl prototype) and XA (Hg2CuTi) phases are analysed. The structural optimization confirms the stability of these alloys in L21 phase. As the pressure is increased, the structural phase transition from L21 to XA phase is predicted at the pressures of 123.34, 74.27, 47.22, 43.18 and 31.25 GPa in Fe2TiSn, Fe1.5Co0.5TiSn, Fe1.0Co1.0TiSn, Fe0.5Co1.5TiSn and Co2TiSn, respectively. Fe2TiSn is identified as a non-magnetic semiconductor using electronic structure calculation. The effect of substitution of Co for Fe on electronic structure and magnetic property of Fe2TiSn is investigated. It is found that Co substituted Fe1.5Co0.5TiSn, Fe1.0Co1.0TiSn and Fe0.5Co1.5TiSn are found to be half-metallic ferromagnetic Heusler alloys. The elastic constants are calculated to ensure mechanical stability. This study opens a way out for the potential application of these alloys as spintronic materials.
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