40 citations · 199 across the 8 of their papers we have counts for
3 papers · 1 filter
Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride
D. Bocharov, D. Gryaznov, Yu. F. Zhukovskii +1
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration,…
Ab initio modelling of UN grain boundary interfaces
Eugene A. Kotomin, Yuri F. Zhukovkii, Dmitry Bocharov +1
The uranium mononitride (UN) is a material considered as a promising candidate for Generation-IV nuclear reactor fuels. Unfortunately, oxygen in air affects UN fuel performance and…
Electronic charge redistribution in LaAlO(001) thin films deposited at SrTiO(001) substrate: First principles analysis and the role of stoichiometry
Alexandre Sorokine, Dmitry Bocharov, Sergei Piskunov +1
We present a comprehensive first-principles study of the electronic charge redistribution in atomically sharp LaAlO/SrTiO(001) heterointerfaces of both n- and p-types allow…