Standard Solid State Pseudopotentials (SSSP)

Oxides

The elemental structures are the first step in the verification ladder. We show here the convergence pattern of more realistic structures, i.e. oxides, and the effect that valence has on the convergence. This is work in progress!

K₂O CaO Sc₂O₃ Ti₂O VO₂ Cr₂O₃ MnO FeO CoO NiO Cu₂O ZnO Ga₂O₃ GeO₂ As₂O₃ SeO₂ Br₂O₃

KO₂ TiO V₂O₅ CrO₂ Mn₃O₄ Fe₃O₄ Co₃O₄ Ni₃O₄ CuO ZnO₂ As₂O₅ Se₂O₅

Ti₂O₃ MnO₂ Fe₂O₃ CoO₂

TiO₂

Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL),
École Polytechnique Fédérale de Lausanne, CH 1015, Lausanne, Switzerland.