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First-principles Study on Magnetic and Optical Properties of Rutile TiO2

Author: YangLan
Tutor: YaoKaiLun
School: Huazhong University of Science and Technology
Course: Condensed Matter Physics
Keywords: First-principles Density functional theory Codoped Density of states Magnetic Properties Optical absorption
CLC: O614.411
Type: Master's thesis
Year: 2011
Downloads: 28
Quote: 0
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In this paper, based on the density functional theory (DFT) full-potential linearized augmented plane wave method , theory of N-doped rutile of TiO 2 Co doped the rutile TiO 2 , and (N, Co) co-doped rutile of TiO 2 materials magnetic and optical properties of a first-principles study , conducted in-depth analysis and discussion of the theoretical results . (1) For a non - magnetic element N doped the rutile TiO 2 , calculating a selection of 2 × 1 × 1 supercell , a total of 12 atom to achieve a doping concentration of 12.5% ??, the material The total magnetic moment 0.960μ B . Main magnetic source is caused by the impurity atom N , Np electronic an impurity level in the forbidden band introduced NS electron in the valence band form a deep impurity level . The incorporation of the N atom to the optical absorption of the material the ability to have a larger increase in the visible range . ( 2) For the magnetic elements Co doped rutile TiO 2 2 × 2 × 1 supercell calculation choice , a total of 24 atoms achieve the doping concentration of 12.5% ??, calculate the total of the material moment of 1.03μ B . Main magnetic source is caused by the impurity atoms Co , Co a d- electron energy band and the total density of states near the Fermi level of the band is very similar. Since the introduction of the impurity band , the band gap decreases , the optical absorption region redshift simultaneously enhance the capability of optical absorption in the visible region . (3) co-doped rutile TiO 2 , 2 × 2 × 1 supercell calculation choice , a total of 24 atom , the realization of N , Co doping concentration (Co, N) 6.25% and 12.5% ??of the total magnetic moment of the material 0.916μ B . Calculated between the impurity atoms N and Co a the pd hybrid role , leading to splitting band appears near the Fermi surface , the material has a kind of semi - metal nature . Doping after the band gap decreases , but due to complex interactions between the impurity atoms , the optical absorption capacity in the visible region , rather than pure Co doped to be weak .

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CLC: > Mathematical sciences and chemical > Chemistry > Inorganic Chemistry > Metal elements and their compounds > Section Ⅳ group metal elements and their compounds > The titanium Vice family ( IV B group metal elements) > Ti Ti
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