309 citations · 1.9k across the 31 of their papers we have counts for
9 papers · 1 filter
Self-interaction Corrected Calculations of Correlated f-electron Systems
L. Petit, A. Svane, Z. Szotek +1
The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the electr…
The Spintronic Properties of Rare Earth Nitrides
C. M. Aerts, P. Strange, M. Horne +3
The electronic structure of the rare earth nitrides is studied systematically using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This…
Ab initio charge, spin and orbital energy scales in LaMnO3
R. Tyer, W. M. Temmerman, Z. Szotek +4
The first-principles SIC-LSD theory is utilized to study electronic, magnetic and orbital phenomena in LaMnO. The correct ground state is found, which is antiferro orbitally…
Prediction of a new class of half-metallic antiferromagnets
D. Kodderitzsch, W. Hergert, Z. Szotek +1
We report on vacancy induced half-metallicity in the prototype Mott-insulating substances MnO and NiO. By embedding a cation-vacancy into a magnetic system a new road opens up to t…
Electronic structure of half-metallic double perovskites
Z. Szotek, W. M. Temmerman, A. Svane +2
We present the self-interaction corrected local spin density (SIC-LSD) electronic structure and total energy calculations, leading also to valencies of the ground state configurati…
Ab initio study of charge order in Fe3O4
Z. Szotek, W. M. Temmerman, A. Svane +3
We present a self-interaction corrected local spin density (SIC-LSD) study of the electronic structure and possible charge order of magnetite, FeO. The issue of charge…