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Now showing items 21-26 of 26
Proton migration barriers in BaFeO3-δ – insights from DFT calculations
(Royal Society of Chemistry, 2023)
Dielectric behaviour of nitrogen doped perovskite SrTiO3dNd films
(Royal Society of Chemistry, 2023)
Technologically important high-permittivity dielectrics are often achieved using cationic engineering of ABO3-type perovskite para(ferro)electrics. Here, we experimentally and theoretically explore the potential of less ...
Selective uptake and desorption of carbon dioxide in carbon honeycombs of different sizes
(American Institute of Physics, 2024)
Carbon honeycombs (CHs) are new carbon cellular structures, very promising in many respects, in particular, for high-capacity storage of various materials, especially in gaseous and liquid forms. In this study, we report ...
Excited State Calculations of Cu-Doped Anatase TiO2 (101) and (001) Nanofilms
(MDPI, 2024)
Excited state calculations are performed to predict the electronic structure and optical absorption characteristics of Cu-doped anatase TiO2 nanofilms, focusing on their (101) and (001) surface terminations. Using model ...
Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide
(MDPI, 2024)
The vibrational and electronic properties of several basic radiation defects in potassium bromide are computed at the quantum mechanical level using a periodic supercell approach based on hybrid functionals, an all-electron ...
Proton migration barriers in BaFeO3−δ – insights from DFT calculations
(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 ...