13 March 2015 Theoretical investigations of Ni- and Cu-doped TiO2
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Proceedings Volume 9364, Oxide-based Materials and Devices VI; 93641N (2015) https://doi.org/10.1117/12.2176094
Event: SPIE OPTO, 2015, San Francisco, California, United States
Abstract
The electronic, magnetic and optical properties of rutile Ti1-xTMxO2 (where TM: Ni, Cu and x = 0.25) have been investigated by the density functional theory with the plane wave self consistent field method. For the calculation of exchange correlation potential, the local density approximation along with Hubbard correction (LDA +U) was used. Electronic, magnetic and optical properties were calculated using 12 atoms supercell of rutile TiO2 with one Ti atom replaced by a dopant transition metal atom. The band structure of doped rutile phase indicates the reduction of band gap leading to improvement in the photocatalytic properties of TiO2 as well as enhancement in its magnetic properties. The observed magnetism is explained on the basis of spin polarization of d states of Ti with dopants. Optical calculations by full potential, linear augmented plane wave plus local orbital (FP-LAPW+lo) method with ELK code established the presence of optical transitions in the visible light region. These theoretical calculations gave a meaningful information and excellent prediction to develop TiO2 for spintronics applications and photocatalytic applications in the visible region.
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M. Esakki muthuraju, M. Esakki muthuraju, R. Mahesh, R. Mahesh, T. Sreekanth, T. Sreekanth, P. Venugopal Reddy, P. Venugopal Reddy, } "Theoretical investigations of Ni- and Cu-doped TiO2", Proc. SPIE 9364, Oxide-based Materials and Devices VI, 93641N (13 March 2015); doi: 10.1117/12.2176094; https://doi.org/10.1117/12.2176094
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