Phys. Rev. B 75, 235118 (2007) [7 pages]B1-to-B8 structural phase transition in MnO under pressure: Comparison of all-electron and pseudopotential approachesReceived 10 August 2006; revised 9 April 2007; published 22 June 2007 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. © 2007 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.75.235118
DOI:
10.1103/PhysRevB.75.235118
PACS:
72.80.Ga, 71.15.−m, 71.20.−b, 64.30.+t
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