Journal
PHYSICAL REVIEW B
Volume 75, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.75.235118
Keywords
-
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available