摘要: In this article, we demonstrate the results of experimental and theoretical studies F-centers in BaBrI single crystals. We have observed two types related to an electron trapped iodine or bromine vacancy site. It was found that absorption bands due can be induced either by radiation additive coloration. The excitonic mechanism F-center production established demonstrated. Optical properties a monoclinic symmetry environment been calculated means embedded cluster method.
sci-hub.se 参考文章(58)
Andrei Nikolaevich Nesmeianov, Vapor pressure of the chemical elements ,(1963)
W. Dale Compton, Herbert Rabin, F-Aggregate Centers in Alkali Halide Crystals Solid State Physics. ,vol. 16, pp. 121- 226 ,(1964) , 10.1016/S0081-1947(08)60516-0
Nevill Francis Mott, Ronald Wilfrid Gurney, Electronic Processes in Ionic Crystals ,(1940)
R. Shendrik, A.S. Myasnikova, E.A. Radzhabov, A.I. Nepomnyashchikh, Spectroscopy of divalent rare earth ions in fluoride crystals Journal of Luminescence. ,vol. 169, pp. 635- 640 ,(2016) , 10.1016/J.JLUMIN.2015.06.055
AV Egranov, T Yu Sizova, R Yu Shendrik, NA Smirnova, None, Instability of some divalent rare earth ions and photochromic effect Journal of Physics and Chemistry of Solids. ,vol. 90, pp. 7- 15 ,(2016) , 10.1016/J.JPCS.2015.11.007
Jürg Hutter, Marcella Iannuzzi, Florian Schiffmann, Joost VandeVondele, cp2k: atomistic simulations of condensed matter systems Wiley Interdisciplinary Reviews: Computational Molecular Science. ,vol. 4, pp. 15- 25 ,(2014) , 10.1002/WCMS.1159
Manuel Guidon, Jürg Hutter, Joost VandeVondele, Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations. Journal of Chemical Theory and Computation. ,vol. 6, pp. 2348- 2364 ,(2010) , 10.1021/CT1002225
W. C. Collins, I. Schneider, P. H. Klein, L. R. Johnson, Additive and electrolytic coloration of NaF Applied Physics Letters. ,vol. 24, pp. 403- 404 ,(1974) , 10.1063/1.1655235
Masahiro Saidoh, Jun-ichi Hoshi, Noriaki Itoh, Temperature Dependence of the Radiation-Induced Dynamic Motion of Interstitial Halogen in Alkali Halides Journal of the Physical Society of Japan. ,vol. 39, pp. 155- 161 ,(1975) , 10.1143/JPSJ.39.155
Joost VandeVondele, Jürg Hutter, An efficient orbital transformation method for electronic structure calculations Journal of Chemical Physics. ,vol. 118, pp. 4365- 4369 ,(2003) , 10.1063/1.1543154