Abstract
AbstractFirst‐principles calculations of the crystal structures, and phase transition, and elastic properties of cadmium oxide (CdO) have been carried out with the plane‐wave pseudopotential within the generalized gradient approximation in the frame of density functional theory method. The calculated values (for crystal structures) are in good agreement with experimental data as well as with some of the existing model calculations. For CsCl‐type CdO, the dependence of the elastic constants cij, the aggregate elastic modulus (B, G, E), and the elastic anisotropy on the pressure have been investigated. Moreover, the pressure dependences of the Poisson ratio, Debye temperature, and the compressional and shear elastic wave velocities have been investigated for the first time. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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