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The electronic structure, anisotropic elastic and thermal properties of monoclinic Ca2Nb2O7 have been investigated by density functional theory (DFT) calculations and further are verified by experimental results. It has been shown that the monoclinic Ca2Nb2O7 is a direct band gap insulator with the calculated band gap of 3.07eV which is comparable with the experimental value of 3.33eV. The bottom...
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