{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,27]],"date-time":"2026-09-27T03:14:23Z","timestamp":1790478863213,"version":"4.1.0"},"reference-count":30,"publisher":"National Academy of Sciences","issue":"3","content-domain":{"domain":["www.pnas.org"],"crossmark-restriction":true},"short-container-title":["Proc. Natl. Acad. Sci. U.S.A."],"published-print":{"date-parts":[[2013,1,15]]},"abstract":"<jats:p>\n                    Many inorganic pigments contain heavy metals hazardous to health and environment. Much attention has been devoted to the quest for nontoxic alternatives based on rare-earth elements. However, the computation of colors from first principles is a challenge to electronic structure methods, especially for materials with localized\n                    <jats:italic>f<\/jats:italic>\n                    -orbitals. Here, starting from atomic positions only, we compute the colors of the red pigment cerium fluorosulfide as well as mercury sulfide (classic vermilion). Our methodology uses many-body theories to compute the optical absorption combined with an intermediate length-scale modelization to assess how coloration depends on film thickness, pigment concentration, and granularity. We introduce a quantitative criterion for the performance of a pigment. While for mercury sulfide, this criterion is satisfied because of large transition matrix elements between wide bands, cerium fluorosulfide presents an alternative paradigm: the bright red color is shown to stem from the combined effect of the quasi-2D and the localized nature of\n                    <jats:inline-formula>\n                      <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"pnas.1215066110i1.gif\"\/>\n                    <\/jats:inline-formula>\n                    states. Our work shows the power of modern computational methods, with implications for the theoretical design of materials with specific optical properties.\n                  <\/jats:p>","DOI":"10.1073\/pnas.1215066110","type":"journal-article","created":{"date-parts":[[2013,1,10]],"date-time":"2013-01-10T09:33:29Z","timestamp":1357810409000},"page":"904-907","update-policy":"https:\/\/doi.org\/10.1073\/pnas.cm10313","source":"Crossref","is-referenced-by-count":45,"title":["Rare-earth vs. heavy metal pigments and their colors from first principles"],"prefix":"10.1073","volume":"110","author":[{"given":"Jan M.","family":"Tomczak","sequence":"first","affiliation":[{"name":"Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854;"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Leonid V.","family":"Pourovskii","sequence":"additional","affiliation":[{"name":"Centre de Physique Th\u00e9orique, Ecole Polytechnique, Centre National de la Recherche Scientifique Unit\u00e9 Mixte de Recherche 7644, 91128 Palaiseau, France;"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Loig","family":"Vaugier","sequence":"additional","affiliation":[{"name":"Centre de Physique Th\u00e9orique, Ecole Polytechnique, Centre National de la Recherche Scientifique Unit\u00e9 Mixte de Recherche 7644, 91128 Palaiseau, France;"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Antoine","family":"Georges","sequence":"additional","affiliation":[{"name":"Centre de Physique Th\u00e9orique, Ecole Polytechnique, Centre National de la Recherche Scientifique Unit\u00e9 Mixte de Recherche 7644, 91128 Palaiseau, France;"},{"name":"Coll\u00e8ge de France, 75005 Paris, France;"},{"name":"D\u00e9partement de Physique de la Mati\u00e8re Condens\u00e9e\u2013Materials with Novel Electronic Properties (DPMC-MaNEP), Universit\u00e9 de Gen\u00e8ve, CH-1211 Geneva, Switzerland; and"},{"name":"Japan Science and Technology Agency, Core Research for Evolutional Science and Technology (CREST), Kawaguchi 332-0012, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Silke","family":"Biermann","sequence":"additional","affiliation":[{"name":"Centre de Physique Th\u00e9orique, Ecole Polytechnique, Centre National de la Recherche Scientifique Unit\u00e9 Mixte de Recherche 7644, 91128 Palaiseau, France;"},{"name":"Japan Science and Technology Agency, Core Research for Evolutional Science and Technology (CREST), Kawaguchi 332-0012, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"341","published-online":{"date-parts":[[2013,1,9]]},"reference":[{"key":"e_1_3_3_1_2","first-page":"27","volume-title":"High Performance Pigments","author":"Berte JN","year":"2002","unstructured":"JN Berte High Performance Pigments, ed HM Smith (Wiley-VCH, Weinheim), pp. 27\u201340 (2002)."},{"key":"e_1_3_3_2_2","doi-asserted-by":"publisher","DOI":"10.1038\/35010082"},{"key":"e_1_3_3_3_2","doi-asserted-by":"publisher","DOI":"10.1016\/0925-8388(94)07095-4"},{"key":"e_1_3_3_4_2","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.71.1253"},{"key":"e_1_3_3_5_2","doi-asserted-by":"publisher","DOI":"10.1088\/0034-4885\/61\/3\/002"},{"key":"e_1_3_3_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja201733v"},{"key":"e_1_3_3_7_2","doi-asserted-by":"publisher","DOI":"10.1002\/pssb.201100536"},{"key":"e_1_3_3_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0925-8388(01)01116-1"},{"key":"e_1_3_3_9_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jssc.2004.05.006"},{"key":"e_1_3_3_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja800073m"},{"key":"e_1_3_3_11_2","unstructured":"D Pauwels Structural features of rare earth-based mixed anions compounds (O S F); UV-visible absorption properties. PhD thesis (L\u2019Universit\u00e9 Bordeaux I Bordeaux France). (2003)."},{"key":"e_1_3_3_12_2","first-page":"159","volume-title":"Artists\u2019 Pigments: A Handbook of Their History and Characteristics","author":"Gettens RJ","year":"1993","unstructured":"RJ Gettens, RL Feller, WT Chase Artists\u2019 Pigments: A Handbook of Their History and Characteristics, ed A Roy (Oxford Univ Press, Vol 2, Oxford), pp. 159\u2013182 (1993).","edition":"2"},{"key":"e_1_3_3_13_2","volume-title":"Physics and Chemistry of Materials with Low-Dimensional Structures","author":"Millis AJ","year":"2004","unstructured":"AJ Millis, Optical conductivity and correlated electron physics. Physics and Chemistry of Materials with Low-Dimensional Structures, ed D Baeriswyl (Kluwer, Dordrecht, Netherlands, Vol 25. 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