On the atomistic origin of the polymorphism and the dielectric physical properties of beryllium oxide

Bibliographische Detailangaben
Veröffentlicht in:	Journal of computational chemistry. - 1984. - 44(2023), 10 vom: 15. Apr., Seite 1052-1063
1. Verfasser:	Reitz, Linda S (VerfasserIn)
Weitere Verfasser:	Müller, Peter C, Schnieders, David, Dronskowski, Richard, Choi, Woon Ih, Son, Won-Joon, Jang, Inkook, Kim, Dae Sin
Format:	Online-Aufsatz
Sprache:	English
Veröffentlicht:	2023
Zugriff auf das übergeordnete Werk:	Journal of computational chemistry
Schlagworte:	Journal Article

Beschreibung
Zusammenfassung:	© 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. 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 BeO 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 BeO 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
Beschreibung:	Date Completed 20.03.2023 Date Revised 20.03.2023 published: Print-Electronic Citation Status PubMed-not-MEDLINE
ISSN:	1096-987X
DOI:	10.1002/jcc.27064