A study is performed on spin-dependent pseudopotentials in the solid-state environment. The spin-dependent pseudopotentials reproduce properties of bulk crystals and transition metal atoms within real space density-functional theory (DFT) formalisms. The applications to bulk Ni, Cr and Fe and comparison with other pseudopotential methods show that the method provide an enhancement of the pseudopotential transferability.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry