Table of Contents
ISRN Condensed Matter Physics
Volume 2012, Article ID 410326, 5 pages
http://dx.doi.org/10.5402/2012/410326
Research Article

A First Principle Calculation of Full-Heusler Alloy Co2TiAl: LSDA+π‘ˆ Method

Department of Physics, Mizoram University, Aizawl 796004, India

Received 17 May 2012; Accepted 19 June 2012

Academic Editors: I. Galanakis, A. N. Kocharian, Y. Ohta, and A. D. Zaikin

Copyright © 2012 D. P. Rai and R. K. Thapa. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

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+π‘ˆ. We also studied the impact of the Hubbard potential or onsite Coulomb repulsion (π‘ˆ) 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 π‘ˆ values.