Fully relativistic two-component-spinor approach in the ultrasoft-pseudopotential plane-wave method

摘要

We have introduced effects of spin-orbit interaction nonperturbatively to the ultrasoft-pseudopotential scheme accompanied by two component spinor wave functions. Application to the electronic structure calculations of some heavy elements successfully reproduced results of the all electron approaches. The magnetic anisotropy energy and the orbital magnetic moment for alloys, which have shown a good agreement with the previous results, demonstrated broad capabilities of the approach. © 2005 The American Physical Society.