A First Principle Calculation of Full-Heusler Alloy Co₂TiAl: LSDA+U Method

We performed the structure optimization of Co₂TiAl based on the generalized gradient approximation (GGA) and linearized augmented plane wave (LAPW) method. The calculation of electronic structure was based on the full-potential linear augmented plane wave (FP-LAPW) method and local spin density approximation exchange correlation LSDA+U. We also studied the impact of the Hubbard potential or onsite Coulomb repulsion (U) on electronic structure; the values are varied within reasonable limits to study the resulting effect on the physical properties of Co₂TiAl system. The calculated density of states (DOS) shows that half-metallicity of Co₂TiAl decreases with the increase in U values.