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Arithmetic extraction of elastic constants of cubic crystals from first-principles calculations of stress

โœ Scribed by Liu, Wei; Wu, Xuebang; Li, Xiangyan; Liu, C.S.; Fang, Q.F.; Chen, Jun-Ling; Luo, Guang-Nan; Wang, Zhiguang


Book ID
127236312
Publisher
Elsevier Science
Year
2015
Tongue
English
Weight
417 KB
Volume
96
Category
Article
ISSN
0927-0256

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Elastic properties of cubic perovskite B
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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