Ab initio calculations of the hydroxyl impurities in BaF2

OH− impurities in BaF2 crystal have been studied by using density functional theory (DFT) with hybrid exchange potentials, namely DFT-B3PW. Three different configurations of OH− impurities were investigated and the (1 1 1)-oriented OH− configuration is the most stable one. Our calculations show that OH− as an atomic group has a steady geometrical structure instead of electronic properties in different materials. The studies on band structures and density of states (DOS) of the OH−-impurity systems indicate that there are two defect levels induced by OH− impurities. The two superposed occupied OH−-bands located 1.95 eV above the valance bands (VB) at Γ point mainly consist of the O p orbitals, and the H s orbitals do the major contribution to the empty defect level located 0.78 eV below the conduction bands (CB). The optical absorption due to the doped OH− is centered around 8.61 eV.

Graphical abstractElectron density contours in BaF2 with OH− from the (1 1 0) side view, being from 0 to 0.4e bohr−3 with a linear increment of 0.01e bohr−3.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► For first time, the hydroxyl impurities in BaF2 are investigatedwith DFT method. ► We investigate the electronic structures of the hydroxyl impurity systems in BaF2. ► The band structure and DOS during the hydroxyl impurity are studied.