First-principles calculations on surface hydroxyl impurities in BaF2

► Studying geometrical structures of the OH impurities in the (1 1 1) BaF2 surface. ► Showing the atomic relaxations, electronic structures, band-gap and surface effect for the energetically most favorable configuration. ► According to our knowledge, it is the first time that we studied surface OH impurities in BaF2 by using DFT method.