Multiple impurities and combined local density approximations in site-occupation embedding theory
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2368-z
Abstract: Site-occupation embedding theory (SOET) is an in-principle-exact multi-determinantal extension of density-functional theory for model Hamiltonians. Various extensions of recent developments in SOET (Senjean et al. in Phys Rev B 97:235105, 2018) are explored in this… read more here.
Keywords: site occupation; embedding theory; density; site ... See more keywords
Site occupation and spectroscopic properties of Ce3+ in Y3Si5N9O from first-principles calculations
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.09.287
Abstract: Abstract It was recently reported that Ce-doped Y3Si5N9O phosphors displayed an extra broad emission band in the range of 450–850 nm arising from 4f−5d transitions of Ce3+ located at the two crystallographically distinct yttrium sites. Here,… read more here.
Keywords: spectroscopic properties; site occupation; site; y3si5n9o ... See more keywords
Site Occupation of Eu2+ in Ba2- xSr xSiO4 ( x = 0-1.9) and Origin of Improved Luminescence Thermal Stability in the Intermediate Composition.
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DOI: 10.1021/acs.inorgchem.8b00773
Abstract: Knowledge of site occupation of activators in phosphors is of essential importance for understanding and tailoring their luminescence properties by modifying the host composition. Relative site preference of Eu2+ for the two distinct types of… read more here.
Keywords: site occupation; intermediate composition; site; luminescence ... See more keywords
Site-occupation Green's function embedding theory: A density functional approach to dynamical impurity solvers
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DOI: 10.1103/physrevb.100.195104
Abstract: A reformulation of site-occupation embedding theory (SOET) in terms of Green's functions is presented. Referred to as site-occupation--Green's function embedding theory (SOGET), this novel extension of density-functional theory for model Hamiltonians shares many features with… read more here.
Keywords: site occupation; density functional; embedding theory;