Year: 1999
Type: article
Abstract: We show that ${\mathrm{Mn}}_{2}\mathrm{VAl}$ 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. Application of GGA leads to prediction of ${\mathrm{Mn}}_{2}\mathrm{VAl}$ 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 ${\mathrm{Fe}}_{2}\mathrm{VAl}.$
Authors: Ruben Weht, Warren E. Pickett
Institution: University of California, Davis
Language: English
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2060469232