{"paper":{"title":"Ab-initio perspective on the Mollwo-Ivey relation for F-centers in alkali halides","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"F. Karsai, J. Burgd\\\"orfer, L. Wirtz, P. Blaha, P. Tiwald, R. Laskowski, S. Gr\\\"afe","submitted_at":"2015-07-08T16:13:12Z","abstract_excerpt":"We revisit the well-known Mollwo-Ivey relation that describes the \"universal\" dependence of the absorption energies of F-type color centers on the lattice constant $a$ of the alkali-halide crystals, $E_{\\mbox{abs}}\\propto a^{-n}.$ We perform both state-of-the-art ab-initio Quantum Chemistry and post-DFT calculations of F-center absorption spectra. By \"tuning\" independently the lattice constant and the atomic species we show that the scaling of the lattice constant alone (keeping the elements fixed) would yield $n=2$ in agreement with the \"particle-in-the-box\" model. Keeping the lattice constan"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1507.02209","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"}