{"paper":{"title":"The effect of double counting, spin density, and Hund interaction in the different DFT+$U$ functionals","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"cond-mat.str-el","authors_text":"Myung Joon Han, Siheon Ryee","submitted_at":"2017-09-11T02:29:43Z","abstract_excerpt":"A systematic comparative study has been performed to better understand DFT$+U$ (density functional theory + $U$) method. We examine the effect of choosing different double counting and exchange-correlation functionals. The calculated energy distribution and the Hund-$J$ dependence of potential profile for representative configurations clearly show the different behaviors of each DFT$+U$ formalism. In particular, adopting spin-dependent exchange-correlation functionals likely leads to undesirable magnetic solution. Our analyses are further highlighted by real material examples ranging from insu"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1709.03214","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"}