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First-principles study on stability, electronic and thermodynamic properties of Ti2CoIn and Ti2NiIn

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Abstract

We present a systemical study on the thermodynamic and physical properties of Ti2CoIn and Ti2NiIn by using first-principles calculations. Both alloys are found to be half-metallic ferromagnets with a total spin magnetic moment per formula unit of 2.00 and 3.00μ B . The stability is evaluated from the physical, chemical and mechanical points of view. The Curie temperature is estimated to be 553.16 K for Ti2CoIn and 1008.59 K for Ti2NiIn, which is well-above the room temperature. In addition, the half-metallicity of Ti2CoIn and Ti2NiIn is retained when the lattice constants are changed by −12.58% to 6.76% and −13.08% to 4.36%, respectively. Finally, using a quasiharmonic Debye model which exhibits Ti2CoIn has a higher thermal stability than Ti2CoIn within a limited temperature (0–500 K). Thus, the present calculations show that Ti2CoIn and Ti2NiIn have a great application potential in the spin valve and magnetic tunnel junction.

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Authors and Affiliations

  1. The School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou, 730070, P.R. China

    Xiao-Ping Wei, Yan-Dong Chu & Xiao-Wei Sun

  2. Department of Physics, LanZhou University, Lanzhou, 730000, P.R. China

    Jian-Bo Deng

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  1. Xiao-Ping Wei
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  2. Yan-Dong Chu
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  3. Xiao-Wei Sun
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  4. Jian-Bo Deng
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Correspondence to Xiao-Ping Wei.

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Wei, XP., Chu, YD., Sun, XW. et al. First-principles study on stability, electronic and thermodynamic properties of Ti2CoIn and Ti2NiIn. Eur. Phys. J. B 86, 450 (2013). https://doi.org/10.1140/epjb/e2013-40784-8

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