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

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

2006-08-03

arxiv.org/abs/cond-mat/0608101v2

Phys. Rev. B 75, 235118 (2007)

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 3 figures, REVTeX4

Scientific paper

10.1103/PhysRevB.75.235118

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.

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