Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Author "Maier, J."
Now showing items 1-3 of 3
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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 ... -
Proton migration barriers in BaFeO3-δ – insights from DFT calculations
Hoedl, M.F.; Chesnokov, Andrei; Gryaznov, Denis; Merkle, R.; Kotomin, Eugene A.; Maier, J. (Royal Society of Chemistry, 2023) -
Proton migration barriers in BaFeO3−δ – insights from DFT calculations
Hoedl, M. F.; Chesno, Andrei; Gryaznov, Denis; Merkle, R.; Kotomin, Eugene A.; Maier, J. (Royal Society of Chemistry, 2023)Proton migration in the triple conducting perovskite BaFeO3−δ is investigated using first-principles density functional theory calculations. Oxygen-deficient BaFeO3−δ exhibits pronounced lattice distortions that entail ...