Search
Now showing items 1-8 of 8
Interdependence of Oxygenation and Hydration in Mixed-Conducting (Ba,Sr)FeO3-δPerovskites Studied by Density Functional Theory
(American Chemical Society, 2020)
Protonic-electronic mixed-conducting perovskites are relevant as cathode materials for protonic ceramic fuel cells (PCFCs). In the present study, the relation between the electronic structure and the thermodynamics of ...
Ab initio calculations of pure and Co+2-doped MgF2 crystals
(Elsevier B.V., 2020)
Ab initio calculations of the atomic, electronic and vibrational structure of a pure and Co+2 doped MgF2 crystals were performed and discussed. We demonstrate that Co+2 (3d7) ions substituting for Mg is in the high spin ...
Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4
(Elsevier B.V., 2020)
We have performed the density functional calculations (DFT) on the hole-type defects (V-centres) in magnesium aluminate spinel (MgAl2O4) following the results of recent paramagnetic resonance measurements (EPR) in Nucl. ...
Atomic, electronic and magnetic structure of an oxygen interstitial in neutron-irradiated Al2O3 single crystals
(Nature Research, 2020)
A single radiation-induced superoxide ion O2- has been observed for the first time in metal oxides. This structural defect has been revealed in fast-neutron-irradiated (6.9×1018n/cm2) corundum (α-Al2O3) single crystals ...
Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study
(MDPI, 2022)
The atomic structure of antiphase boundaries in Sr-doped lanthanum scandate (La1−xSrxScO3−δ) perovskite, promising as the proton conductor, was modelled by means of DFT method. Two structural types of interfaces formed by ...
Sr Doping and Oxygen Vacancy Formation in La1−xSrxScO3−δ Solid Solutions: Computational Modelling
(MDPI, 2022)
Sr-doped lanthanum scandate La1−xSrxScO3−δ (LSS) is a promising perovskite-type material for electrochemical applications such as proton conductors. Oxygen vacancy is a common defect in ABO3-type perovskites. It controls ...
Proton migration barriers in BaFeO3-δ – insights from DFT calculations
(Royal Society of Chemistry, 2023)
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 ...