LuRh2Si2: Sensitivity of the Fermi surface to the Si z-position



We present band structure calculations of the non-magnetic compound LuRh2Si2 which serves as a reference for YbRh2Si2, a prototypical material for the investigation of quantum critical points. The relative z position of the Si atoms is found to have a strong impact on the band structure and the Fermi surface topology. We find the total energy to be minimized for z = 0.381c whereas a comparison of predicted extremal orbits with Shubnikov–de Haas frequencies shows best agreement at the experimental value z = 0.379c. We therefore recommend usage of z = 0.379c for future electronic structure calculations of LuRh2Si2 and YbRh2Si2.