{"paper":{"title":"Structural (B1 to B8) Phase Transition in MnO under Pressure: Comparison of All-electron and Pseudopotential Approaches","license":"","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"cond-mat.str-el","authors_text":"Jindrich Kolorenc, Lubos Mitas","submitted_at":"2006-08-03T21:34:06Z","abstract_excerpt":"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."},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0608101","kind":"arxiv","version":2},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}