Crystal, Electronic and Magnetic Structure of Co and Ag Doped Rutile TiO2 from First-Principles Calculations

Li Kun Zhang; Bo Wu; Min Wang; Lu Chen; Guo Xin Ye; Tuo Chen; Hai Long Liu; Chao Ran Huang; Jing Lin Li

doi:10.4028/www.scientific.net/AMR.399-401.1789

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 399-401Crystal, Electronic and Magnetic Structure of Co...

Crystal, Electronic and Magnetic Structure of Co and Ag Doped Rutile TiO₂ from First-Principles Calculations

Abstract:

The crystal structure, electronic structure and ferromagnetic properties of the transition metals M (where M=Co, Ag) doped rutile TiO₂ are studied by using first-principles calculations based on the density functional theory (DFT) and projector augmented wave (PAW) pseudo-potentials (PP) method. In the doped system M₂Ti₁₄O₃₂, the two doping atoms tend to align along c axis in the stablest configuration state. When M represents Co atom, the ferromagnetic state is favorable with magnetic moments of 0.99μB per Co atom, while Ag₂Ti₁₄O₃₂ has no magnetic moment. Doping atoms induce new energy level, which reduces band gap, decreases Fermi energy level and thus considerably affects the optical absorption and photocatalytic activities of TiO₂ under visible light irradiation.

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Periodical:

Advanced Materials Research (Volumes 399-401)

Pages:

1789-1792

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.399-401.1789

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Online since:

November 2011

Authors:

Li Kun Zhang, Bo Wu, Min Wang, Lu Chen, Guo Xin Ye, Tuo Chen, Hai Long Liu, Chao Ran Huang, Jing Lin Li

Keywords:

Electronic Structure, First-Principle Calculations, Photocatalytic Activity, Rutile TiO₂

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