Half-Metallic Ferrimagnetism in Mn2VAl
Ruben Weht, Warren E. Pickett
Abstract
We show that Mn2VAl is a compound for which the generalized gradient approximation (GGA) to the exchange-correlation functional in density functional theory makes a qualitative change in predicted behavior compared to the usual local density approximation (LDA). Application of GGA leads to prediction of Mn2VAl being a half-metallic ferrimagnet, with the minority channel being the conducting one. The electronic and magnetic structure is analyzed and contrasted with the isostructural enhanced semimetal Fe2VAl.
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