Topography of the potential energy hypersurface and criteria for fast-ion conduction in perovskite-related A2B2O5 oxides

Article Abstract:

The importance of the topography of the potential energy hypersurface for the ionic conductivity of perovskite-related A2B2O5 oxides is discussed. A correlation between the energetic preference of the cations for different coordination geometries and the ionic conductivity is proposed based on a first principles periodic density functional theory study of selected possible structures for Ba2In2O5, Sr2Fe2O5, Sr2Mn2O5, and La2Ni2O5.

Thermal properties

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Localized orbital corrections for the calculation of ionization potentials and electron affinities in density functional theory

Article Abstract:

The extension of a previously reported empirical localized orbital correction model to the correction of ionization potential energies (IP) and electron affinities (EA) for atoms and molecules of first and second row elements are described. The method significantly reduces the number of outliers and overall mean absolute deviation (MAD) to error levels below that achieved with G2 wave function based theory.

Ionization

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Monte Carlo and hybrid Monte Carlo/molecular dynamics approaches to order-disorder in alloys, oxides, and silicates

Article Abstract:

Research was conducted to examine the order-disorder in alloys, oxides and silicates using the Monte Carlo and hybrid Monte Carlo methods. The objective of the study is to investigate cluster formation and atom relaxation without using a parametrized Hamiltonian. Results demonstrate that Monte Carlo simulations can be utilized to study disorder in materials such as ceramic oxides and minerals.

Research, Usage, Molecular dynamics, Silicates, Monte Carlo method, Monte Carlo methods, Alloys, Order-disorder models

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