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Hardness analysis of cubic metal mononitrides from first principles

✍ Scribed by Fulcher, B. D.; Cui, X. Y.; Delley, B.; Stampfl, C.


Book ID
111679500
Publisher
The American Physical Society
Year
2012
Tongue
English
Weight
444 KB
Volume
85
Category
Article
ISSN
1098-0121

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We present first-principles investigations on the structural and elastic properties of the cubic perovskite BaRuO 3 using density-functional theory within both local density approximation (LDA) and generalized gradient approximation (GGA). Basic physical properties, such as lattice constant, shear m