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Armenian Journal of Physics=Ֆիզիկայի հայկական հանդես
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Title:
CALCULATION OF COULOMB REPULSION (U) FOR 3d TRANSITION ELEMENTS IN Co2YAl TYPE HEUSLER ALLOYS
Creator:
D. P. Rai ; A. Shankar ; J. Sandeep ; L. R. Singh ; M. Jamal ; S. J. Hashemifar ; M. P. Ghimire ; R. K. Thapa
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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.