Abstract
We investigate the structural and elastic properties of hexagonal Ce2O3 under pressure using LDA+U scheme in the frame of density functional theory (DFT). The obtained lattice constants and bulk modulus agree well with the available experimental and other theoretical data. The pressure dependences of normalized lattice parameters a/a0 and c/c0, ratio c/a, and normalized primitive volume V/V0 of Ce2O3 are obtained. Moreover, the pressure dependences of elastic properties and three anisotropies of elastic waves of Ce2O3 are investigated for the first time. We find that the negative value of C44 is indicative of the structural instability of the hexagonal structure Ce2O3 at zero temperature and 30 GPa. Finally, the density of states (DOS) of Ce2O3 under pressure is investigated.
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