LDA+U calculation of structural and thermodynamic properties of Ce₂O₃

Abstract

We investigated the structure and thermodynamic properties of the hexagonal Ce₂O₃ by using LDA+U scheme in the frame of density functional theory (DFT), together with the quasi-harmonic Debye model. The obtained lattice constants, bulk modulus, and the insulating gap agree well with the available experimental data. We successfully yielded the temperature dependence of bulk modulus, volume, thermal expansion coefficient, Debye temperature, specific heat as well as the entropy at different U values. It is found that the introduction of the U value cannot only correct the calculation of the structure but also improve the accurate description of the thermodynamic properties of Ce₂O₃. When U = 6 eV the calculated volume (538 Bohr³) at 300 K agrees well with the experimental value (536 Bohr³). The calculated entropy curve becomes more and more close to the experimental curve with the increasing U value.

Graphical abstract

Keywords

ensity functional theory / thermodynamic properties / quasi-harmonic Debye model / Ce₂O₃

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