Rai, D.P. and Shankar, A. and Sandeep, J. and Singh, L.R. and Jamal, M. and Hashemifar, S.J. and Ghimire, M.P. and Thapa, R.K. (2012)

Abstract

We performed the structure optimization of Co2YAl (Y = Sc, Ti, V, Cr, Mn, Fe) Heusler alloys based on the generalized gradient approximation (GGA) within full potential linearized augmented plane wave (FP-LAPW) method. Based on the density functional theory we have calculated the Coulomb repulsion (U) for 3d transition elements like Sc, Ti, V, Cr, Mn, Co and Fe. The calculated results are compared with the previously reported values.

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