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pro vyhledávání: '"N. G. Chuklina"'
Autor:
N. G. Chuklina, A. S. Mysovsky
Publikováno v:
Bulletin of the Russian Academy of Sciences: Physics. 83:261-264
We present the results of ab initio molecular dynamics (MD) study of a self-trapped hole (Vk-center) in BaF2 crystals. The calculations are performed using the density functional theory in the DFT + U approximation. The configuration of the Vk-center
Autor:
A. S. Mysovsky, N. G. Chuklina
Publikováno v:
Bulletin of the Russian Academy of Sciences: Physics. 81:1278-1281
Results from theoretical simulations of an autolocalized hole (V k center) and an autolocalized exciton in CaF2 crystal by meand of ab initio molecular dynamics are presented. All calculations are performed using the density functional theory in the
Publikováno v:
Bulletin of the Russian Academy of Sciences: Physics. 81:1141-1145
The results from a theoretical study of the electron structure of an impurity rare-earth Sm2+ defect in a LaF3 crystal are presented. The electron energy levels of the rare-earth impurity defect and the transitions between them are studied using the