Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023380073> ?p ?o ?g. }
- W2023380073 endingPage "14634" @default.
- W2023380073 startingPage "14625" @default.
- W2023380073 abstract "We deal with the computational determination of the electronic structure and properties of lanthanide ions in complexes and extended structures having open-shell f and d configurations. Particularly, we present conceptual and methodological issues based on Density Functional Theory (DFT) enabling the reliable calculation and description of the f → d transitions in lanthanide doped phosphors. We consider here the optical properties of the Pr(3+) ion embedded into various solid state fluoride host lattices, for the prospection and understanding of the so-called quantum cutting process, being important in the further quest of warm-white light source in light emitting diodes (LED). We use the conceptual formulation of the revisited ligand field (LF) theory, fully compatibilized with the quantum chemistry tools: LFDFT. We present methodological advances for the calculations of the Slater-Condon parameters, the ligand field interaction and the spin-orbit coupling constants, important in the non-empirical parameterization of the effective Hamiltonian adjusted from the ligand field theory. The model shows simple procedure using less sophisticated computational tools, which is intended to contribute to the design of modern phosphors and to help to complement the understanding of the 4f(n) → 4f(n-1)5d(1) transitions in any lanthanide system." @default.
- W2023380073 created "2016-06-24" @default.
- W2023380073 creator A5023277499 @default.
- W2023380073 creator A5036165179 @default.
- W2023380073 creator A5048179155 @default.
- W2023380073 creator A5067476590 @default.
- W2023380073 creator A5072460538 @default.
- W2023380073 date "2014-01-01" @default.
- W2023380073 modified "2023-10-16" @default.
- W2023380073 title "Ligand field density functional theory for the prediction of future domestic lighting" @default.
- W2023380073 cites W1639746141 @default.
- W2023380073 cites W1966242607 @default.
- W2023380073 cites W1970127494 @default.
- W2023380073 cites W1970307557 @default.
- W2023380073 cites W1971364616 @default.
- W2023380073 cites W1972127285 @default.
- W2023380073 cites W1978295834 @default.
- W2023380073 cites W1979544533 @default.
- W2023380073 cites W1981368803 @default.
- W2023380073 cites W1981698323 @default.
- W2023380073 cites W1982603731 @default.
- W2023380073 cites W1985424550 @default.
- W2023380073 cites W1989448302 @default.
- W2023380073 cites W1989480578 @default.
- W2023380073 cites W1995039078 @default.
- W2023380073 cites W1998345428 @default.
- W2023380073 cites W1998732907 @default.
- W2023380073 cites W1999927264 @default.
- W2023380073 cites W2007733505 @default.
- W2023380073 cites W2008482924 @default.
- W2023380073 cites W2011745989 @default.
- W2023380073 cites W2025775398 @default.
- W2023380073 cites W2026026751 @default.
- W2023380073 cites W2039053728 @default.
- W2023380073 cites W2039337840 @default.
- W2023380073 cites W2057606714 @default.
- W2023380073 cites W2061430203 @default.
- W2023380073 cites W2064581024 @default.
- W2023380073 cites W2065584313 @default.
- W2023380073 cites W2070659950 @default.
- W2023380073 cites W2073172981 @default.
- W2023380073 cites W2074104161 @default.
- W2023380073 cites W2076369584 @default.
- W2023380073 cites W2078883245 @default.
- W2023380073 cites W2079105963 @default.
- W2023380073 cites W2079806153 @default.
- W2023380073 cites W2081278281 @default.
- W2023380073 cites W2083222334 @default.
- W2023380073 cites W2086503416 @default.
- W2023380073 cites W2090564633 @default.
- W2023380073 cites W2121116466 @default.
- W2023380073 cites W2126248170 @default.
- W2023380073 cites W2134382193 @default.
- W2023380073 cites W2146406469 @default.
- W2023380073 cites W2150345533 @default.
- W2023380073 cites W2158406911 @default.
- W2023380073 cites W2167490949 @default.
- W2023380073 cites W2167590372 @default.
- W2023380073 cites W2171647745 @default.
- W2023380073 cites W2315314803 @default.
- W2023380073 cites W2318421888 @default.
- W2023380073 cites W2321249070 @default.
- W2023380073 cites W2332375423 @default.
- W2023380073 cites W2382580658 @default.
- W2023380073 cites W2501039229 @default.
- W2023380073 cites W4232274858 @default.
- W2023380073 cites W75827520 @default.
- W2023380073 cites W95856854 @default.
- W2023380073 doi "https://doi.org/10.1039/c3cp55521f" @default.
- W2023380073 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24855637" @default.
- W2023380073 hasPublicationYear "2014" @default.
- W2023380073 type Work @default.
- W2023380073 sameAs 2023380073 @default.
- W2023380073 citedByCount "21" @default.
- W2023380073 countsByYear W20233800732015 @default.
- W2023380073 countsByYear W20233800732016 @default.
- W2023380073 countsByYear W20233800732017 @default.
- W2023380073 countsByYear W20233800732018 @default.
- W2023380073 countsByYear W20233800732019 @default.
- W2023380073 countsByYear W20233800732021 @default.
- W2023380073 countsByYear W20233800732023 @default.
- W2023380073 crossrefType "journal-article" @default.
- W2023380073 hasAuthorship W2023380073A5023277499 @default.
- W2023380073 hasAuthorship W2023380073A5036165179 @default.
- W2023380073 hasAuthorship W2023380073A5048179155 @default.
- W2023380073 hasAuthorship W2023380073A5067476590 @default.
- W2023380073 hasAuthorship W2023380073A5072460538 @default.
- W2023380073 hasBestOaLocation W20233800732 @default.
- W2023380073 hasConcept C121332964 @default.
- W2023380073 hasConcept C124385694 @default.
- W2023380073 hasConcept C126255220 @default.
- W2023380073 hasConcept C130787639 @default.
- W2023380073 hasConcept C145148216 @default.
- W2023380073 hasConcept C147597530 @default.
- W2023380073 hasConcept C152365726 @default.
- W2023380073 hasConcept C185592680 @default.
- W2023380073 hasConcept C192562407 @default.
- W2023380073 hasConcept C201770740 @default.