Effect of Langreth-Mehl gradient correction on transition-metal band structures: Copper and vanadium

Abstract

The Langreth-Mehl gradient correction to the local-density approximation (LDA) for the exchange-correlation functional is tested with the use of band-structure calculations for two representative transition metals: Cu and V. Compared to the LDA results, it is found that the major effect is a relative $s-d$ shift of 9 mRy. This upward shift of the $d$ bands is beneficial in the case of vanadium, but not in the case of copper. We discuss the significance of these observations in light of the systematics of the transition series.