Journal
PHYSICAL REVIEW B
Volume 72, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.72.224428
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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.
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