Half-Metallic Ferrimagnetism in Mn_2VAl

TL;DR

This paper demonstrates that using GGA in density functional theory predicts Mn_2VAl as a half-metallic ferrimagnet, contrasting with LDA predictions, and analyzes its electronic and magnetic structure.

Contribution

It shows that GGA predicts Mn_2VAl as a half-metallic ferrimagnet, revealing the importance of exchange-correlation functional choice in such predictions.

Findings

GGA predicts Mn_2VAl as a half-metallic ferrimagnet

LDA does not predict half-metallicity in Mn_2VAl

Electronic and magnetic structures are analyzed and contrasted with Fe_2VAl

Abstract

We show that Mn_2VAl 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 Mn_2VAl 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 Fe_2VAl.