Eur. Phys. J. B (2013) 86: 450
https://doi.org/10.1140/epjb/e2013-40784-8

Regular Article

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

¹ The School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, P.R. China
² Department of Physics, LanZhou University, Lanzhou 730000, P.R. China

^a e-mail: weixp2008@gmail.com

Received: 23 August 2013
Received in final form: 15 September 2013
Published online: 1 November 2013

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.