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First-principles calculations of typical anisotropic cubic and hexagonal structures and homogenized moduli estimation based on the Y-parameter: Application to CaO, MgO, CH and Calcite CaCO3

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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01481100
Contributor : Laurent Jonchère <>
Submitted on : Thursday, March 2, 2017 - 11:21:54 AM
Last modification on : Friday, January 24, 2020 - 10:26:03 AM

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Jia Fu, Fabrice Bernard, Siham Kamali-Bernard. First-principles calculations of typical anisotropic cubic and hexagonal structures and homogenized moduli estimation based on the Y-parameter: Application to CaO, MgO, CH and Calcite CaCO3. Journal of Physics and Chemistry of Solids, Elsevier, 2017, 101, pp.74--89. ⟨10.1016/j.jpcs.2016.10.010⟩. ⟨hal-01481100⟩

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