Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 110, Issue 3, Pages 904-907Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1215066110
Keywords
functional materials; strongly correlated electrons; Mott insulator; dynamical mean field theory
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Funding
- French Agence Nationale de la Recherche (ANR)
- National Science Foundation Materials World Network [NSF DMR 0806937]
- Swiss National Science Foundation (SNSF)
- Institute for Development and Resources in Intensive Scientific computing/Grand Equipement National de Calcul Intensif (IDRIS/GENCI) Project [1393]
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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 f-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 4f states. Our work shows the power of modern computational methods, with implications for the theoretical design of materials with specific optical properties.
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