摘要：SmB 6 has drawn much attention in recent times due to the discovery of anomalies in its ground state properties as well as prediction of topologically protected gapless surface states. Varied theories have been proposed to capture the ground state anomalies. Here, we studied the electronic structure of SmB 6 employing density functional theory using different exchange correlation potentials, spin-orbit coupling and electron correlation strength. We discover that a suitable choice of interaction parameters such as spin-orbit coupling, electron correlation strength and exchange interaction within the generalized gradient approximation provides a good description of the spectral functions observed in the angle-resolved photoemission spectroscopy (ARPES) studies. The Fermi surface plots exhibit electron pockets around X-point and hole pockets around ΓX line having dominant Sm 4f character. These observations corroborate well with the recent experimental results involving quantum oscillation measurements, ARPES, etc. In addition to primarily Sm 4f contributions observed at the Fermi level, the results exhibit significantly large contribution from B 2p states compared to weak Sm 5d contributions. This suggests important role of B 2p - Sm 4f hybridization in the exotic physics of this system.
