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Dopant solubility in ceria: alloy thermodynamics combined with the DFT+U calculations
(Elsevier B.V., 2018)
Tb-doped CeO2 (ceria) is a promising mixed conductor for oxygen permeation membranes and reversible oxygen sorbents. To predict solubility of Tb ions in ceria for a wide range of concentrations, density functional theory ...
Use of site symmetry in supercell models of defective crystals: Polarons in CeO2
(Royal Society of Chemistry, 2017)
In supercell calculations of defective crystals, it is common to place a point defect or vacancy in the atomic position with the highest possible point symmetry. Then, the initial atomic structure is often arbitrary distorted ...
Effect of Mg2+ ions co-doping on luminescence and defects formation processes in Gd3(Ga,Al)5O12:Ce single crystals
(Elsevier B.V., 2017)
Photo- and radioluminescence and thermally stimulated luminescence characteristics of Ce³⁺ - doped and Ce³⁺, Mg²⁺ co-doped Gd3(Ga,Al)5O12 (GAGG) single crystals of similar composition are investigated in the 9–500 K ...
Theoretical and Experimental Study of (Ba,Sr)TiO 3 Perovskite Solid Solutions and BaTiO 3 /SrTiO 3 Heterostructures
(American Chemical Society, 2019)
The results of experimental and theoretical ab initio study of structural and piezoelectric properties of (Ba,Sr)TiO3 perovskite solid solutions are discussed and compared. Experimentally, plate-like (Ba,Sr)TiO3 particles ...
First Principles Simulations on Migration Paths of Oxygen Interstitials in MgAl2O4
(Wiley-VCH Verlag, 2018)
Thermal stability of the primary electronic defects – F‐type centers – in oxide materials is controlled by their recombination with much more mobile complementary defects – interstitial oxygen ions Oi. Thus, the study of ...
Thermodynamic stability of stoichiometric BiFeO3 : hybrid DFT study
(Royal Society of Chemistry, 2017)
BiFeO3 perovskite attracts great attention due to its multiferroic properties and potential use as a parent material for Bi1-xSrxFeO3-δ and Bi1-xSrxFe1-yCoyO3-δ solid solutions in intermediate temperature cathodes of oxide ...
Manifestation of dipole-induced disorder in self-assembly of ferroelectric and ferromagnetic nanocubes
(Royal Society of Chemistry, 2019)
The colloidal processing of nearly monodisperse and highly crystalline single-domain ferroelectric or ferromagnetic nanocubes is a promising route to produce superlattice structures for integration into next-generation ...
First principles calculations on CeO2 doped with Tb3+ ions
(Elsevier B.V., 2019)
The atomic and electronic structure of CeO2 doped with Tb has been calculated from first principles with inclusion of strong correlation effects on the basis of Hubbard model (DFT + U). The two values of Hubbard U-parameter ...
Kinetics of the electronic center annealing in Al2O3 crystals
(Elsevier B.V., 2018)
The experimental annealing kinetics of the primary electronic F, F+ centers and dimer F2 centers observed in Al2O3 produced under neutron irradiation were carefully analyzed. The developed theory takes into account the ...
First-principles calculations of oxygen interstitials in corundum: A site symmetry approach
(Royal Society of Chemistry, 2017)
Using site symmetry analysis, four possible positions of interstitial oxygen atoms in the α-Al2O3 hexagonal structure have been identified and studied. First principles hybrid functional calculations of the relevant atomic ...