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First-principles study on stability, electronic and thermodynamic properties of Ti 2 CoIn and Ti 2 NiIn

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  • Xiao-Ping Wei
  • Yan-Dong Chu
  • Xiao-Wei Sun
  • Jian-Bo Deng

Abstract

We present a systemical study on the thermodynamic and physical properties of Ti 2 CoIn and Ti 2 NiIn 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 Ti 2 CoIn and 1008.59 K for Ti 2 NiIn, which is well-above the room temperature. In addition, the half-metallicity of Ti 2 CoIn and Ti 2 NiIn 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 Ti 2 CoIn has a higher thermal stability than Ti 2 CoIn within a limited temperature (0–500 K). Thus, the present calculations show that Ti 2 CoIn and Ti 2 NiIn have a great application potential in the spin valve and magnetic tunnel junction. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Suggested Citation

  • Xiao-Ping Wei & Yan-Dong Chu & Xiao-Wei Sun & Jian-Bo Deng, 2013. "First-principles study on stability, electronic and thermodynamic properties of Ti 2 CoIn and Ti 2 NiIn," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 86(11), pages 1-7, November.
    • Handle: RePEc:spr:eurphb:v:86:y:2013:i:11:p:1-7:10.1140/epjb/e2013-40784-8
    DOI: 10.1140/epjb/e2013-40784-8
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    Statistical and Nonlinear Physics;

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