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Ta2O5 polymorphs: Structural motifs and dielectric constant from first principles

✍ Scribed by Andreoni, Wanda; Pignedoli, Carlo A.


Book ID
115486861
Publisher
American Institute of Physics
Year
2010
Tongue
English
Weight
597 KB
Volume
96
Category
Article
ISSN
0003-6951

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First-principles FLAPW-GGA calculations for six possible polymorphs of ruthenium mononitride RuN indicate that the most stable structure is that of zinc blende rather than the rock salt structure recently reported for synthesized RuN samples. The elastic, electronic properties and the features of ch