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231226s2023 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27064
|2 doi
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|a pubmed24n1170.xml
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|e rakwb
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|a eng
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|a Reitz, Linda S
|e verfasserin
|4 aut
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|a On the atomistic origin of the polymorphism and the dielectric physical properties of beryllium oxide
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|c 2023
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 20.03.2023
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|a Date Revised 20.03.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a 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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|a Journal Article
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1 |
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|a Müller, Peter C
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Schnieders, David
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Dronskowski, Richard
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Choi, Woon Ih
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Son, Won-Joon
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Jang, Inkook
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kim, Dae Sin
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 10 vom: 15. Apr., Seite 1052-1063
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:44
|g year:2023
|g number:10
|g day:15
|g month:04
|g pages:1052-1063
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|u http://dx.doi.org/10.1002/jcc.27064
|3 Volltext
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