{"paper":{"title":"Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO (100)","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"(2) Humboldt Universit\\\"at zu Berlin), Joachim Sauer (2), Matthias Scheffler (1) ((1) Fritz-Haber-Institut der Max-Planck-Gesellschaft, Norina A. Richter (1), Sabrina Sicolo (2), Sergey V. Levchenko (1)","submitted_at":"2013-05-22T14:52:13Z","abstract_excerpt":"We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-functional theory, where the performance of the exchange-correlation functional is carefully analyzed, and the functional is chosen according to a fundamental condition on DFT ionization energies. The approach is further validated by CCSD(T) calculations for embedded clusters. We demonstrate that the concentration of oxygen vacancies at a doped oxide surface is largely determined by formation of a macroscopically extend"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1305.5157","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"}