Ab initio calculations of the hydroxyl impurities in BaF2

Publication year: 2011
Source: Computational Materials Science, In Press, Corrected Proof, Available online 14 June 2011

Hongting, Shi , Yan, Wang , Ran, Jia , Roberts I., Eglitis

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 (111)-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 1.95eV above the valance bands (VB) at Γ point mainly…

Graphical abstract

 Graphical abstract: Electron density contours in BaF2 with OH− from the (110) side view, being from 0 to 0.4e bohr−3 with a linear increment of 0.01e bohr−3. Highlights: ► 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.