Proceedings of the National Academy of Sciences · 2022 · 37 citations · 34 references
Natural SciencesEarth SciencesGeologyCrystal StructureInorganic ChemistryMineralogyChemical BondingCrystal ChemistryOptical MineralogyPhotochemistryPhotochromic MaterialsCrystal Structure PredictionCrystal Structure RefinementCrystal Structure StabilityCrystal Structure TransformationsElectronic Density Of StatesExcited Electronic StatesPhotochromic Optical SwitchingPhotoinduced Structural Changes
SignificanceNatural photochromic minerals have been reported by geologists for decades. However, the understanding of the photochromism mechanism has a key question still unanswered: What in their structure gives rise to the photochromism's reversibility? By combining experimental and computational methods specifically developed to investigate this photochromism, this work provides the answer to this fundamental question. The specific crystal structure of these minerals allows an unusual motion of the sodium atoms stabilizing the electronic states associated to the colored forms. With a complete understanding of the photochromism mechanism in hand, it is now possible to design new families of stable and tunable photochromic inorganic materials-based devices.
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A new mixing of Hartree–Fock and local density-functional theories
Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.4K citations
Natural Sciences, Chemistry, Physics +11