Structural (B1 to B8) Phase Transition in MnO under Pressure: Comparison of All-electron and Pseudopotential Approaches

Abstract

We employ the density functional theory to study a structural transition of MnO from B1 (rocksalt) to B8 (NiAs) structures that was observed experimentally at pressures around 100 GPa. We utilize all-electron description as well as norm-conserving pseudopotentials and demonstrate that these two approaches can significantly differ in quantitative predictions. We explicitly show that even small-core pseudopotentials exhibit transferability inaccuracies for quantities sensitive to the energy differences between high- and low-spin polarizations of valence electrons.