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

Tatsuki Oda | Zendy; Akihiko Hosokawa | Zendy

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

Author(s) -

Tatsuki Oda,

Akihiko Hosokawa

Publication year - 2005

Publication title -

physical review b

Language(s) - English

Resource type - Journals

eISSN - 1538-4489

pISSN - 1098-0121

DOI - 10.1103/physrevb.72.224428

Subject(s) - pseudopotential , spinor , physics , plane wave , component (thermodynamics) , magnetic moment , spin (aerodynamics) , condensed matter physics , wave function , anisotropy , quantum electrodynamics , quantum mechanics , thermodynamics

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

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