2019/11/14 by Shoaib Khalid, Abhishek Sharan, Anderson Janotti · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.101.125105
published as Phys. Rev. B 101, 125105 (2020)
arxiv created 2019/11/14 · arxiv updated 2020/03/18
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 4f 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 Γ. 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.