The electronic, magnetic and optical properties of rutile Ti_1-xTM_xO₂ (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.

Date Published: 13 March 2015
PDF: 6 pages
Proc. SPIE 9364, Oxide-based Materials and Devices VI, 93641N (13 March 2015); doi: 10.1117/12.2176094

Published in SPIE Proceedings Vol. 9364:
Oxide-based Materials and Devices VI
Ferechteh H. Teherani; David C. Look; David J. Rogers, Editor(s)