Structural and elastic properties of Ce₂O₃ under pressure from LDA+U method

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.

Keywords

elastic properties / high pressure / density functional theory / Ce₂O₃

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