TY - JOUR
T1 - Electronic and magnetic properties of double-impurities-doped TiO 2 (rutile)
T2 - First-principles calculations
AU - Murugan, P.
AU - Belosludov, R. V.
AU - Mizuseki, H.
AU - Nishimatsu, T.
AU - Fukumura, T.
AU - Kawasaki, M.
AU - Kawazoe, Y.
PY - 2006/5/25
Y1 - 2006/5/25
N2 - The electronic and magnetic properties of double-impurities-doped TiO2 (rutile) are explored using first-principles calculations within the generalized gradient approximation to examine their potential use as spintronic system. Calculations are performed on all possible sets of double impurities (M1 and M2) from M1 =Cr, Mn, Fe, Co, and Ni, and M2 =Mo, W, and Re. The results show the overlapping of the highest occupied impurity states with the bottom of the conduction band of the host system and the half-metallic nature in Fe- and W-doped TiO2, making them suitable as spintronic systems. These impurities preferentially substitute adjacent Ti sites and form a stable magnetic complex with oxygen atoms.
AB - The electronic and magnetic properties of double-impurities-doped TiO2 (rutile) are explored using first-principles calculations within the generalized gradient approximation to examine their potential use as spintronic system. Calculations are performed on all possible sets of double impurities (M1 and M2) from M1 =Cr, Mn, Fe, Co, and Ni, and M2 =Mo, W, and Re. The results show the overlapping of the highest occupied impurity states with the bottom of the conduction band of the host system and the half-metallic nature in Fe- and W-doped TiO2, making them suitable as spintronic systems. These impurities preferentially substitute adjacent Ti sites and form a stable magnetic complex with oxygen atoms.
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U2 - 10.1063/1.2165108
DO - 10.1063/1.2165108
M3 - Article
AN - SCOPUS:33646721707
VL - 99
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 8
M1 - 08M105
ER -