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Updated: May 18, 2026

Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides
Published on: May 29, 2018
Defect-mediated lattice relaxation and domain stability in ferroelectric oxides
Anna V Kimmel1, Paul M Weaver, Markys G Cain
1Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom.
Abstract:
The effects of the lattice strain induced by neutral oxygen vacancies in ferroelectric tetragonal BaTiO(3) and KNbO(3) are investigated using ab initio simulations. We propose that an oxygen vacancy can transform from its metastable equatorial configuration to the stable axial configuration via either diffusion or rotation of the polar axis near the vacancy site by 90°. The latter mechanism, predicted to dominate in materials with slow oxygen vacancy diffusion and low formation energy of 90° domain walls, can stimulate the formation of domains with their polar axes pinned by the vacancies.
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Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

