Ab initio calculations of the hydroxyl impurities in BaF2

作者：Shi Hongting; Wang Yan^*; Jia Ran; Eglitis Roberts I

来源：Computational Materials Science, 2011, 50(11): 3101-3104.

DOI：10.1016/j.commatsci.2011.05.033

• DFT-B3PW
• Hydroxyl impurity
• Barium fluoride
• Electronic structure
• Band structure
• DOS

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 Gamma 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.

• 出版日期2011-11
• 单位北京理工大学