Armenian Journal of Physics

CALCULATION OF COULOMB REPULSION (U) FOR 3d TRANSITION ELEMENTS IN Co2YAl TYPE HEUSLER ALLOYS

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) CALCULATION OF COULOMB REPULSION (U) FOR 3d TRANSITION ELEMENTS IN Co2YAl TYPE HEUSLER ALLOYS. Armenian Journal of Physics, 5 (3). pp. 105-110. ISSN 1829-1171

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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.

Item Type:Article
Subjects:Physics > 81.Materials science
ID Code:511
Deposited By:Prof. Vladimir Aroutiounian
Deposited On:01 Oct 2012 12:31
Last Modified:01 Oct 2012 12:31

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