Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals

Abstract

The standard density-functional theory (DFT) pseudopotential method often fails to properly describe transition-metal-containing materials because the commonly used spin-averaged pseudopotentials fail to capture environment-dependent magnetic effects. Based on a perturbationlike theory, the spin-dependent pseudopotentials have been shown to accurately reproduce properties of transition metal atoms and bulk crystals within real space DFT formalisms. In the present paper, we revisit the question of the transferability of pseudopotentials for the study of transition elements and implement the spin-dependent pseudopotentials in the more standard approach to condensed matter DFT calculations—namely, the plane-wave pseudopotential DFT method. Applications to bulk Ni, Fe, and Cr and comparison with other pseudopotential methods show that the method promises to provide an enhancement of the pseudopotential transferability compared to the standard norm-conserving or ultrasoft pseudopotentials, even beyond the nonlinear core correction.