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

Xiao-Ping Wei (), Yan-Dong Chu, Xiao-Wei Sun and Jian-Bo Deng

The European Physical Journal B: Condensed Matter and Complex Systems, 2013, vol. 86, issue 11, 1-7

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

Keywords: Statistical and Nonlinear Physics (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1140/epjb/e2013-40784-8

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