First-principles study of structural, elastic, and electronic properties of CeB₆ under pressure

Abstract

We performed a first-principles study of the electronic, elastic, and thermal properties of the rareearth hexaboride CeB₆ using the local density approximation (LDA) in consideration of the effective onsite Coulomb parameter U_eff. To systemically evaluate the effect of U_eff on the structure of the material, the dependences of the lattice parameter a₀ and bulk modulus B on U_eff were examined in the framework of the LDA+U and GGA(PBE)+U scheme. We obtained a lattice constant a₀, elastic constants C_ij , and a bulk modulus B at 0 K and 0 GPa that were in good agreement with the experimental results and other theoretical findings. We focused on the electronic structure by analyzing the variation of the density of states with different U_eff values and pressures, which indicates the metallic characteristic of CeB₆. Interestingly, the effect of high pressure was similar to that of increasing U_eff , as the peaks at the bottom of the conduction band moved to the high-energy region in both cases. The elastic constants C_ij , bulk modulus B, shear modulus G, Young’s modulus E, shear-sound velocity V_S, and longitudinal-sound velocity V_L were calculated from 0 to 120 GPa. Additionally, the Debye temperature Θ_D and elastic Debye temperature Θ_E were systematically calculated using the thermodynamic methods in the range of 0–100 GPa. This research may provide a comprehensive understanding of the Kondo compound CeB₆ and similar rare-earth hexaborides.

Keywords

CeB₆ / structural properties / elastic properties / thermal properties / electronic structure

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