Interplay of local structure and magnetism in Co-doped TiO2 anatase.pptVIP

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Interplay of local structure and magnetism in Co-doped TiO2 anatase.ppt

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Interplay of local structure and magnetism in Co-doped TiO2 anatase.ppt

Interplay of local structure and magnetism in Co-doped TiO2 anatase W. T. Geng (耿文通) Department of Physics Qingdao University (青岛大学物理系) geng@qdu.edu.cn Motivation TiO2 anatase doped with Co has been recently reported to exhibit room-temperature ferromagnetism. But the magnetic moment of Co shows strong sample-to-sample variability. Y.Matsumoto et al. Science 291, 854 (2001) M=0.32 μB S.A.Chambers et al. APL 79, 3467 (2001) M=1.26 μB Why? Methodology Ab initio Density Functional Theory - VASP and WIEN97 Generalized Gradient Approximation – PW91 Supercell Co in TiO2 Summary CoS ions tend to cluster and then the neighboring interstitial tetrahedral sites become energetically favorable CoI destroys the spin-polarization of the surrounding CoS in a (2CoS+ CoI) complex Formation of (2CoS+ CoI) strengthens magnetization Carriers not needed to sustain ferromagnetism, confirming experiment * 2x2x1 tetragonal cell. When Bi and B2 sites are occupied by Co, the interstitial site A becomes favorable for Co too. a0 = 3.785 A, c0 = 9.514 A TiO2 Anatase Crystal Structure Structural parameters forTiO2 anatase ? Wien97 (GGA) VASP (GGA) Expt FLAPW (LDA) a (?) 3.826 3.825 3.782 3.692 c (?) 9.706 9.678 9.502 9.471 c/a 2.537 2.530 2.512 2.566 u 0.207 0.207 0.207 0.206 Volume response when introducing Co into TiO2 Formation Energy of CoI(eV, respect to Co metal) Isolated +2.07 with CoS +0.18 with CoS + CoS -0.49 Pairing Energy of CoS -0.14eV/Co Spin magnetic moment (μB) in the atomic sphere of Co (radius = 1.10 ?) and the whole unit cell. System \ Site B1 B2 A Total CoS 0.73 - - 1.00 CoS + CoS 0.69 0.69 - 2.00 CoI - - 1.70 1.33 CoS + CoI 2.62 ? 2.30 6.00 2CoS + CoI -0.01 -0.07 1.04 1.00 Co4+ Co4+ Co?+ Co2+ Co3+,Co2+ 3d DOS projected onto Co ions in different local structure (Total DOS of different unit cells ) Local structure and the conductivity Stability