Mulwa, WMOuma, CNMOnani, MODejene, FB2016-10-032016-10-032016-05Mulwa, W.M., Ouma, C.N.M., Onani, M.O. and Dejene, F.B. 2016. Energetic, electronic and optical properties of lanthanide doped TiO2: An ab initio LDA+U study. Journal of Solid State Chemistry, 237, pp 129-1370022-4596http://www.sciencedirect.com/science/article/pii/S0022459616300287http://hdl.handle.net/10204/8780Copyright: 2016 Elsevier. This is a post-print version. The definitive version of the work is published in the Journal of Solid State Chemistry, 237, 129-137Substitutional energies, thermodynamic charge transition levels and optical properties of lanthanide doped anatase TiO(sub2) has been investigated using local density approximation with the Hubbard U correction (LDA+U) within the density functional theory formalism. All the lanthanides apart from La introduced impurity states in the host band gap on doping. The calculated substitutional energies indicate that it is possible to dope TiO(sub2) with lanthanide ions. The optimal doping percentage was predicted to be ~3% and dopant levels resulting from Ce, Nd, Sm, Gd and Tm doping were found to possess negative U characteristics. In addition the calculated thermodynamic transition levels predicted Lu as not having any possible charge transitions within the host band gap. The calculated optical absorption coefficients indicate that lanthanide doping led to optical absorption in the visible regime.enDoped-TiO2AnataseRutileDopant levelsDFT+UOptical propertiesArticleMulwa, W., Ouma, C., Onani, M., & Dejene, F. (2016). Energetic, electronic and optical properties of lanthanide doped TiO2: An ab initio LDA+U study. http://hdl.handle.net/10204/8780Mulwa, WM, CNM Ouma, MO Onani, and FB Dejene "Energetic, electronic and optical properties of lanthanide doped TiO2: An ab initio LDA+U study." (2016) http://hdl.handle.net/10204/8780Mulwa W, Ouma C, Onani M, Dejene F. Energetic, electronic and optical properties of lanthanide doped TiO2: An ab initio LDA+U study. 2016; http://hdl.handle.net/10204/8780.TY - Article AU - Mulwa, WM AU - Ouma, CNM AU - Onani, MO AU - Dejene, FB AB - Substitutional energies, thermodynamic charge transition levels and optical properties of lanthanide doped anatase TiO(sub2) has been investigated using local density approximation with the Hubbard U correction (LDA+U) within the density functional theory formalism. All the lanthanides apart from La introduced impurity states in the host band gap on doping. The calculated substitutional energies indicate that it is possible to dope TiO(sub2) with lanthanide ions. The optimal doping percentage was predicted to be ~3% and dopant levels resulting from Ce, Nd, Sm, Gd and Tm doping were found to possess negative U characteristics. In addition the calculated thermodynamic transition levels predicted Lu as not having any possible charge transitions within the host band gap. The calculated optical absorption coefficients indicate that lanthanide doping led to optical absorption in the visible regime. DA - 2016-05 DB - ResearchSpace DP - CSIR KW - Doped-TiO2 KW - Anatase KW - Rutile KW - Dopant levels KW - DFT+U KW - Optical properties LK - https://researchspace.csir.co.za PY - 2016 SM - 0022-4596 T1 - Energetic, electronic and optical properties of lanthanide doped TiO2: An ab initio LDA+U study TI - Energetic, electronic and optical properties of lanthanide doped TiO2: An ab initio LDA+U study UR - http://hdl.handle.net/10204/8780 ER -