First-Principles Prediction of Structural, Magnetic, Electronic, and Elastic Properties of Full-Heusler Compounds Co2YIn (Y = Ti, V)

Abstract

Density functional theory based on the full-potential linearized augmented plane wave (FP-LAPW) method is used to investigate the structural, magnetic, electronic, and elastic properties of Heusler alloys Co2YIn (Y = Ti, V). It is shown that the calculated spin magnetic moments using the local spin-density approximation (LSDA), generalized gradient approximation (GGA), LSDA + U, and Tran–Blaha (TB)-modified Becke–Johnson (mBJ)-local density approximations (LDA) are in good agreement with the Slater–Pauling rule. The obtained results with LSDA, GGA-PBE, and LSDA + U of the density of states illustrate that both compounds have a metal behavior; however, mBJ-LDA predicts Co2VIn alloy to be a half metal. The band structure obtained with mBJ-LDA has an indirect band gap along the Γ–X symmetry with energy of 0.4 eV for Co2VIn, and E F lies in the middle of the gap; the electrons at the Fermi level are fully spin-polarized. The calculation of elastic properties indicates the stability of these compounds, and they have a ductile behavior. The 3D dependences of Young’s modulus exhibit a strong anisotropic character. The high values of the elastic constant C 11 reflect the strength of the bonding Ti (V)–In.