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Updated: Aug 15, 2025

Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides
Published on: May 29, 2018
On the atomistic origin of the polymorphism and the dielectric physical properties of beryllium oxide
Linda S Reitz1, Peter C Müller1, David Schnieders1
1Chair of Solid State and Quantum Chemistry, Institute of Inorganic Chemistry, RWTH Aachen University, Aachen, Germany.
Abstract:
Polymorphic beryllium oxide has been theoretically investigated from first principles as regards orbital occupancies, chemical bonding, polarization, as well as dielectric properties. By means of Crystal-Orbital Bond Index (COBI) analysis, the important role of the 2p orbitals on beryllium has been elucidated, in particular in terms of the correlation between polarization and beryllium-atom displacement, including the impact of the latter on the covalency of the BeO bond. In addition, several structural possibilities for a Bex Mg1-x O solid solution have been investigated for a Be content between 6% and 22%; for those, dynamically stable structures have been found, displaying large polarization values, more covalent BeO bonds, and a tendency for tetrahedral Be coordination. The dynamically unstable structures, however, resemble rock-salt BeO in their local structural properties around the Be atom. High dielectric constants and band gaps indicating insulating behavior have been found for those.
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