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RESEARCH PRODUCT
Ab initio calculations of the hydroxyl impurities in BaF2
H. ShiRan JiaRoberts I. EglitisYan Wangsubject
General Computer ScienceChemistryDopingGeneral Physics and AstronomyGeneral ChemistryElectronic structureCrystalComputational MathematicsMechanics of MaterialsAb initio quantum chemistry methodsImpurityDensity of statesPhysical chemistryGeneral Materials ScienceDensity functional theoryAtomic physicsElectronic band structuredescription
Abstract OH − impurities in BaF 2 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-10-01 | Computational Materials Science |