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

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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 a 0 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 a 0, 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.

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Authors and Affiliations

  1. Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu, 610065, China

    Mei Tang, Lei Liu & Yan Cheng

  2. Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu, 610064, China

    Yan Cheng

  3. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, 621900, China

    Guang-Fu Ji

Authors
  1. Mei Tang
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  2. Lei Liu
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  4. Guang-Fu Ji
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Correspondence to Yan Cheng.

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Tang, M., Liu, L., Cheng, Y. et al. First-principles study of structural, elastic, and electronic properties of CeB6 under pressure. Front. Phys. 10, 107104 (2015). https://doi.org/10.1007/s11467-015-0509-6

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