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.
N1 - Funding Information:
We thank Professor Marcel H. F. Sluiter and Professor Umesh V. Waghmare for discussion. We also thank the staff of the Centre for Computational Materials Science of IMR for the use of the Hitachi SR8000/64 supercomputing facilities. This work was supported by the Japanese Ministry of Education, Culture, Sports, Sciences and Technology, Grant-in-Aid for Creative Scientific Research Grant No. 14GS0204.
PY - 2006
Y1 - 2006
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 -