{"paper":{"title":"First-principles DFT+\\emph{U} study of structural and electronic properties of PbCrO$_{3}$","license":"http://creativecommons.org/licenses/by/3.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"cond-mat.str-el","authors_text":"Bao-Tian Wang, Fangwei Wang, Wei-Dong Li, Wen Yin","submitted_at":"2010-12-01T10:08:57Z","abstract_excerpt":"We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation (LDA)$+U$ and the generalized gradient approximation$+U$ theoretical formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Cr 3d electrons. By choosing the Hubbard \\emph{U} parameter around 4 eV, ferromagnetic, and/or antiferromagnetic ground states can be achieved and our calculated lattice constants, bulk moduli, and e"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1012.0143","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"}