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Elastic properties of cubic perovskite BaRuO3 from first-principles calculations

✍ Scribed by De-Ming Han; Xiao-Juan Liu; Shu-Hui Lv; Hong-Ping Li; Jian Meng

Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 198 KB
Volume: 405
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2010.04.025

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✦ Synopsis

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 modulus, elastic constants (C ij ) are calculated. The calculated energy band structures show that the cubic perovskite BaRuO 3 is metallic. We have also predicted the Young's modulus (Y), Poisson's ratio (u), and Anisotropy factor (A).

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