Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 39, Issue 3, Pages 709-712Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2006.09.002
Keywords
spinels oxides; DFT; PP-PW; structural properties; elastic properties; pressure effect
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First principle calculations of structural and elastic properties of CdAl2O4, CdGa2O4 and CdIn2O4 compounds are presented, using the pseudo-potential plane-waves approach based on density functional theory, within the generalized gradient approximation GGA. The lattice constants and internal parameters are in good agreement with the available experimental results. Young modulus, Poisson ratio, bulk modulus, elastic constants and their pressure dependence are also calculated. Since, the elastic constants and their pressure derivatives of these compounds have not yet been established theoretically or experimentally, our results can serve as a prediction for future investigations. (C) 2006 Elsevier B.V. All rights reserved.
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