Search results for "ScF3"

showing 3 items of 3 documents

Low-temperature luminescence of ScF3 single crystals under excitation by VUV synchrotron radiation

2020

The work was supported by the Latvian Science Council grant LZP-2018/2-0358. The research leading to this result has also been supported by the project CALIPSO plus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. The author is grateful to K. Chernenko (MAX IV Laboratory, Lund University) for his assistance during beamtime experiments and to A. I. Popov for the fruitful discussions. V.P. also acknowledges Valsts pētījumu programma “Augstas enerģijas fizika un paātrinātāju tehnoloģijas” (Projekta Nr. VPP-IZM-CERN-2020/1-0002). REFERENCES

010302 applied physicsMaterials sciencePhotoluminescencePhysics and Astronomy (miscellaneous)synchrotron radiationAstrophysics::High Energy Astrophysical PhenomenaExcitonGeneral Physics and AstronomySynchrotron radiationUndulator7. Clean energy01 natural sciencesSynchrotronlaw.inventionlawAbsorption band0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]VUV luminescence spectroscopyAtomic physics010306 general physicsLuminescenceExcitationScF3
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Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size

2020

The authors sincerely thank S. Ali, A. Kalinko, and F. Rocca for providing experimental EXAFS data, as well as M. Isupova, V. Kashcheyevs, and A. I. Popov for stimulating discussions. Financial support provided by project No. 1.1.1.2/VIAA/l/16/147 (1.1.1.2/16/I/001) under the activity “Post-doctoral research aid” realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged by D.B. A.K and J.P. would like to thank the support of the Latvian Council of Science project No. lzp-2018/2–0353.

Materials scienceGeneral Computer ScienceGeneral Physics and AstronomyFOS: Physical sciences02 engineering and technologyCP2K010402 general chemistry01 natural sciencesMolecular physicsNegative thermal expansionchemistry.chemical_compoundLattice constantNegative thermal expansion:NATURAL SCIENCES:Physics [Research Subject Categories]General Materials ScienceScF3Condensed Matter - Materials ScienceExtended X-ray absorption fine structureAb initio molecular dynamicsMaterials Science (cond-mat.mtrl-sci)General ChemistryAtmospheric temperature range021001 nanoscience & nanotechnologyScandium fluoride0104 chemical sciencesEXAFSComputational MathematicsMolecular geometrychemistryMechanics of MaterialsSupercell (crystal)0210 nano-technologyCP2K
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Skandija trifluorīda struktūras pētīšana, izmantojot molekulāro dinamiku

2016

Skandija fluorīds (ScF3) ir interesants materiāls, kuram plašā temperatūras diapazonā no 10 līdz 1100 K piemīt negatīvā termiskā izplešanās. Šī darbā ietvaros tiek pētīta ScF3 režģa struktūra, izmantojot klasisko un ab initio molekulārās dinamikas (MD) pieeju CP2K programmas ietvaros. Darbā tika pārbaudīti dažādi MD aprēķinu parametri un aprēķinu rezultātu stabilitāte atkarībā no izvelētā ScF3 superšūnas izmēra un MD laika soļa lieluma, tika izpētīta vidējās režģa konstantes atkarība no temperatūras npT (izobāriska-izotermiska) ansamblī, iegūts leņķusadalījums Sc-F-Sc atomiem, Sc atoma radiālā sadalījuma funkcija, kā arī tika izstrādāti datu apstrādes programmatūras rīki. Rezultāti, kas ieg…

Superšūnas izmērs.Klasiska molekulāra dinamikaAb initio molekulāra dinamikaNegatīva termiska izplešanasFizikaScF3
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