Browsing by Author "Evarestov, R. A."
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First principles evaluation on photocatalytic suitability of 2H structured and [0001] oriented WS2 nanosheets and nanotubes
Zhukovskii, Y. F.; Piskunov, Sergei; Evarestov, R. A. (Institute of Physics Publishing, 2019)Pristine WS2 multilayer nanosheets (NSs), which thickness h NS varies from 1 to 12 monolayers (MLs), as well as single- and multi-walled nanotubes (SW and MW NTs) of different chirality, which diameter d NT exceeds 1.9 nm, ... -
First-principles comparative study of perfect and defective CsPbX3 (X = Br, I) crystals
Evarestov, R. A.; Senocrate, A.; Kremer, R.K.; Maier, J.; Kotomin, Eugene A. (Royal Society of Chemistry, 2020)First principles Density Functional Theory (DFT) hybrid functional PBESOL0 calculations of the atomic and electronic structure of perfect CsPbI3, CsPbBr3 and CsPbCl3 crystals, as well as defective CsPbI3 and CsPbBr3 crystals ...