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• 作者：Harry Ramanantoanina ; Fanica Cimpoesu ; Christian G枚ttel ; Mohammed Sahnoun ; Benjamin Herden ; Markus Suta ; Claudia Wickleder ; Werner Urland ; Claude Daul
• 刊名：Inorganic Chemistry
• 出版年：2015
• 出版时间：September 8, 2015
• 年：2015
• 卷：54
• 期：17
• 页码：8319-8326
• 全文大小：441K
• ISSN：1520-510X

文摘

The most efficient way to provide domestic lighting nowadays is by light-emitting diodes (LEDs) technology combined with phosphors shifting the blue and UV emission toward a desirable sunlight spectrum. A route in the quest for warm-white light goes toward the discovery and tuning of the lanthanide-based phosphors, a difficult task, in experimental and technical respects. A proper theoretical approach, which is also complicated at the conceptual level and in computing efforts, is however a profitable complement, offering valuable structure鈥損roperty rationale as a guideline in the search of the best materials. The Eu²⁺-based systems are the prototypes for ideal phosphors, exhibiting a wide range of visible light emission. Using the ligand field concepts in conjunction with density functional theory (DFT), conducted in nonroutine manner, we develop a nonempirical procedure to investigate the 4f⁷鈥?f⁶5d¹ luminescence of Eu²⁺ in the environment of arbitrary ligands, applied here on the CsMgBr₃:Eu²⁺-doped material. Providing a salient methodology for the extraction of the relevant ligand field and related parameters from DFT calculations and encompassing the bottleneck of handling large matrices in a model Hamiltonian based on the whole set of 33鈥?62 states, we obtained an excellent match with the experimental spectrum, from first-principles, without any fit or adjustment. This proves that the ligand field density functional theory methodology can be used in the assessment of new materials and rational property design.