DFTB+and lanthanides
نویسندگان
چکیده
منابع مشابه
Secret Lanthanides
Lanthanides are a group of 15 chemical elements which, together with their salts, have come to be used in the last decade as homoeopathic remedies. The effective introduction of lanthanides and their salts into the clinical use, as homoeopathic remedies was based on the idea of Jan Scholten, MD to relate their physicochemical properties shown in the periodic table of elements to their homoeopat...
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DFTB is a recent general purpose implementation of density-functional based tight binding. One of the early motivators to develop this code was to investigate lanthanide impurities in nitride semiconductors, leading to a series of successful studies into structure and electrical properties of these systems. Here we describe our general framework to treat the physical effects needed for these pr...
متن کاملLanthanides and Actinides
The application of quantum chemistry to systems containing atoms of the lanthanide (57La 71Lu) and/or actinide (90Th 103Lr) series is a considerable challenge and has been attempted only by a comparatively small number of researchers. Several complications, some of which will be described in the following, prevent standard quantum chemical approaches from being successful in this field in all r...
متن کاملEncapsulated lanthanides as luminescent materials.
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Retaining the cubic structure, ThO, can accomodate large concentrations of lanthanides and the equivalent amount of oxygen vacancies. The reflection spectra are measured at 100 °K of Nd(III), Sm (III), Eu (III), Ho(lil), Er (III), Tm(III) and Yb(III) in such samples. The excited /-levels correspond to rather broad bands in Thi-a-Mj-Oi-o.öx whereas Nd203 and Er203 have very detailed line groups....
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2010
ISSN: 1742-6596
DOI: 10.1088/1742-6596/242/1/012005