Abstract
The lattice parameters, band structure, density of state and elastic constant of RE-doped CeO2 (RE=Sm, Gd, Dy), the buffer material for coated HTS conductors, are calculated using the plane-wave method with pseudopotentials based on the density functional theory (DFT) of first-principle. The rule and mechanism of the effect of rare earth impurity on the critical thickness of the CeO2 buffer layer are investigated. It is found that, in the range of the calculation, the changes of the lattice volume V and elastic constant E* of CeO2 with the impurity are mainly determined by the increased electrons δn e of the system. The relationship of the elastic constant E* and increased electrons δn e is established. It is indicated that the critical thickness of the CeO2 single buffer layer doped with Sm, Gd, and Dy may be enhanced by 22%, 43% and 33%, respectively.
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