Near degeneracies and strong spin polarization are characteristics of transition metals that offer challenges to the pseudopotential approximation. Here we investigate the spin dependence of pseudopotentials generated from atomic, all-electron density-functional calculations. Different spins are found to require different pseudopotentials for any spin-polarized atom. Ignoring this leads to significant errors in the representation of all but the nonmagnetic configurations. Including a correction that is linear in the local spin polarization results in a spin-dependent expression, which dramatically improves the transferability of the atomic pseudopotential beyond previous nonlinear core corrections.
|Physical Review B - Condensed Matter and Materials Physics
|Published - 1998
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics