Investigation of phase transition in electronic structure and magnetic properties of Fe_2-xCo_xTiSn Heusler alloys

ABSTRACT

The structural, electronic, mechanical and magnetic properties of Fe_2-xCo_xTiSn (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, Fe_1.5Co_0.5TiSn, Fe_1.0Co_1.0TiSn, Fe_0.5Co_1.5TiSn 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 Fe_1.5Co_0.5TiSn, Fe_1.0Co_1.0TiSn and Fe_0.5Co_1.5TiSn 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.

KEYWORDS:

• Half-metallic material
• electronic properties
• magnetic properties
• mechanical properties

Acknowledgements

The support received from the college management is greatly acknowledged. The financial assistance from CSIR- SRF F. No.: 08/681 (0001)/ 2018-EMR-I, India is duly acknowledged with gratitude.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by Council of Scientific and Industrial Research, India [grant number F.No.: 08/681 (0001)/2018-EMR-I].