Hybrid functional calculations of electronic structure and carrier densities in rare-earth monopnictides

Abstract

The structural parameters and electronic structure of rare-earth pnictides are calculated using density functional theory (DFT) with the Heyd, Scuseria, and Ernzerhof (HSE06) screened hybrid functional. We focus on RE-V compounds, with RE=La, Gd, Er, and Lu, and V=As, Sb, and Bi, and analyze the effects of spin-orbit coupling and treating the RE 4$f$ electrons as valence electrons in the projector augmented wave approach. The results of HSE06 calculations are compared with DFT within the generalized gradient approximation (DFT-GGA) and other previous calculations. We find that all these RE-V compounds are semimetals with electron pockets at the $X$ point and hole pockets at $\Gamma$. Whereas in DFT-GGA the carrier density is significantly overestimated, the computed carrier densities using HSE06 is in good agreement with the available experimental data.

References in corpus (13)

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• Numerical extraction of de Haas - van Alphen frequencies from calculated band energies
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• GW method applied to localized 4f electron systems
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• Magnetoresistance in YBi and LuBi semimetals due to nearly perfect carrier compensation
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• Weak antilocalization in quasi-two-dimensional electronic states of epitaxial LuSb thin films

Cited by in corpus (7)

• First-Principles Study of Strain Effect on Thermoelectric Properties of LaP and LaAs
• Anisotropic and extreme magnetoresistance in the magnetic semimetal candidate Erbium monobismuthide
• Trivial to nontrivial topology transition in rare-earth pnictides with epitaxial strain
• Controlling magnetoresistance by tuning semimetallicity through dimensional confinement and heteroepitaxy
• Non-trivial topology in rare-earth monopnictides from dimensionality reduction
• Heterostructure Engineering for Wurtzite LaN
• Magnetostriction of metals with small Fermi-surface pockets: Case of the topologically trivial semimetal LuAs