{"paper":{"title":"The Schottky defect formation energy in MgO calculated by diffusion Monte Carlo","license":"","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"D. Alf\\`e, M. J. Gillan","submitted_at":"2005-03-03T16:04:29Z","abstract_excerpt":"The energetics of point defects in oxide materials plays a major role in determining their high-temperature properties, but experimental measurements are difficult, and calculations based on density functional theory (DFT) are not necessarily reliable. We report quantum Monte Carlo (QMC) calculations of the formation energy $E_{\\rm S}$ of Schottky defects in MgO, which demonstrate the feasibility of using this approach to overcome the deficiencies of DFT. In order to investigate system-size errors, we also report DFT calculations of $E_{\\rm S}$ on repeating cells of up to $\\sim 1000$ atoms, wh"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0503074","kind":"arxiv","version":1},"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"}