A First-Principles Calculation of Electronic Structure and dHvA Simulation of the Novel Superconductor Re6Hf

Abstract

In this paper, we performed a density functional theory calculation study on the newly discovered superconductor Re6Hf containing anti-symmetric spin-orbit coupling (ASOC) properties. The calculated densities of electronic states demonstrate that the d–d interaction of Re6Hf is much stronger than that in Re6Zr. A fully relativistic DFT study shows a special performance of densities of states for the spin-up and spin-down electrons. Band structure calculations indicate that the lifting at several high symmetric k points and plenty of splits in band structures yield significant topological transitions in the Fermi surfaces of Re6Hf. The energy splitting of bands caused by ASOC are estimated to be 34 and 44 meV, respectively. The de Hass-van Alphen effect simulation is demonstrated and analyzed.