Articles with "based initio" as a keyword



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Boosting Red Luminescence of Mn4+ in Tantalum Heptafluoride Based on an Ab Initio-Facilitated Sensitizer and Hydrophobic Surface Modification.

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Published in 2023 at "ACS applied materials & interfaces"

DOI: 10.1021/acsami.3c04734

Abstract: A narrow-band red-light component is critical to establish high color rendition and a wide color gamut of phosphor-converted white-light-emitting diodes (pc-WLEDs). In this sense, Mn4+-doped K2SiF6 fluoride is the most successful material that has been… read more here.

Keywords: sensitizer; color; based initio; luminescence ... See more keywords
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Electronic Properties of CeNiAlâ‚„ Based on ab initio Calculations and XPS Measurements

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Published in 2018 at "Acta Physica Polonica A"

DOI: 10.12693/aphyspola.133.517

Abstract: The CeNiAl4 compound crystallizes in an orthorhombic YNiAl4-type structure with a Cmcm space group. The earlier susceptibility data and X-ray photoelectron spectroscopy (XPS) suggested a localized character of the 4f states in CeNiAl4 with a… read more here.

Keywords: based initio; electronic properties; cenial based; initio calculations ... See more keywords
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Solar cell simulations based on ab initio methods [Invited]

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Published in 2021 at "Optical Materials Express"

DOI: 10.1364/ome.425048

Abstract: Solar cell simulations have become an essential tool for the design of more efficient types of photovoltaic devices. However, it is not widely known that in principle, the simulation of a solar cell can be… read more here.

Keywords: initio methods; based initio; simulations based; cell ... See more keywords