Half-metallicity and two-dimensional hole gas at the $\text{BiFeO}_\text{3}$(001) surface

Abstract

The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two possible surface terminations have been studied. We have found that the surface electronic structure and the thermodynamic stability is quite sensitive with respect to the nature of the surface termination. The $\rm{FeO_2}$ terminated surface is found to be energetically more stable compared to $\rm{BiO}$ terminated surface in all the cases. Interestingly, we have found evidences of half-metallicity and spin-polarized two-dimensional hole gas (2DHG) at the one mono-layer thick surface in all the structures. The effect of the surface thickness have been systematically studied. It has been demonstrated that the half-metallic 2DHG survives only in one of the structures for all the thicknesses, incidentally, which is the most thermodynamically stable structure.