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Lithium fluoride (LiF) has the shortest known cut-off in nature, with transparency down to 102.5 nm, which makes it a critical material for far-ultraviolet (FUV, 100 nm < λ < 200 nm) optical elements. Accurate optical constants are essential for element design. As with other metal fluorides, LiF film optical constants are temperature sensitive. This study presents optical constants for LiF thin films deposited by boat evaporation onto substrates at 298 and 503 . Reflectance and transmittance in the range of 30-195 nm were measured in situ, in order to avoid the instability of LiF films, particularly in contact with humid air. Ellipsometry measurements were carried out from 210 to 1690 nm and were fitted with a Lorentz oscillator. The self-consistent optical constants were obtained using the Kramers-Kronig (KK) analysis by extending the data range with literature data and extrapolations. Calculated results using the obtained optical constants show good agreement with the experimental measurements. Furthermore, the global self-consistency was assessed by a classical sum-rule at the whole range, and the local self-consistency by what we believe to be a novel sum-rule method incorporating window functions at each photon energy range, yielding satisfactory results. These are the first self-consistent optical constants reported for LiF films.
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http://dx.doi.org/10.1364/OE.565060 | DOI Listing |
Lithium fluoride (LiF) has the shortest known cut-off in nature, with transparency down to 102.5 nm, which makes it a critical material for far-ultraviolet (FUV, 100 nm < λ < 200 nm) optical elements. Accurate optical constants are essential for element design.
View Article and Find Full Text PDFThe localized surface plasmon resonance of metallic nanostructures produces strongly localized and enhanced near-field light, significantly contributing to nanophotonics research and applications. Plasmon nanofocusing represents another method for generating near-field light through the propagation and condensation of plasmons on tapered plasmonic structures. In both methods, the intensity of near-field light is a critical aspect for many applications.
View Article and Find Full Text PDFJ Phys Chem A
August 2025
Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zürich, Switzerland.
The CP2K software package provides a comprehensive suite of density functional theory-based methods for studying excited states and spectroscopic properties of molecular and periodic systems. In this review, we present recent developments and applications of several complementary approaches implemented in CP2K, including linear-response time-dependent (TD) and time-independent density functional perturbation theory (DFPT), delta self-consistent field (ΔSCF), and real-time TDDFT (RT-TDDFT). Nonadiabatic molecular dynamics (NAMD) capabilities are integrated with ΔSCF and TD-DFPT methods, in addition to Ehrenfest dynamics based on RT-TDDFT, enabling detailed investigations of photochemical processes and the excited-state dynamics in gas and condensed phase systems.
View Article and Find Full Text PDFPhys Chem Chem Phys
August 2025
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.
In this work, a systematic computational investigation of the optical band gap (BG) problem of CoO is carried out on the basis of the embedded cluster approach in combination with a series of particle/hole and wavefunction-based approaches. A total number of three experimental band gap energies for the bulk CoO have been reported in the literature, the nature of which have remained controversial. This work will show that accurately describing the excited states and rationalizing these experimental band gaps require explicit treatment and analysis of strong electron correlation effects.
View Article and Find Full Text PDFSci Rep
July 2025
Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, CA, 94551, USA.
High energy muons, due to their unique ability to penetrate deeply into matter, can enable radiography of structures that cannot be probed by other forms of radiation. Current terrestrial sources of muons require conventional GeV-TeV particle accelerators which are hundreds to thousands of meters in size. Laser wakefield acceleration (LWFA) can achieve acceleration gradients of two-to-three orders of magnitude greater than conventional accelerators, thus shrinking the accelerator to a number of meters.
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