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author:

Zhang, Likun (Zhang, Likun.) [1] | Wu, Bo (Wu, Bo.) [2] | Wang, Min (Wang, Min.) [3] | Chen, Lu (Chen, Lu.) [4] | Ye, Guoxin (Ye, Guoxin.) [5] | Chen, Tuo (Chen, Tuo.) [6] | Liu, Hailong (Liu, Hailong.) [7] | Huang, Chaoran (Huang, Chaoran.) [8] | Li, Jinglin (Li, Jinglin.) [9]

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EI

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.

Keyword:

Atoms Calculations Cobalt Crystallography Crystal structure Density functional theory Electronic structure Ferromagnetic materials Ferromagnetism Magnetic moments Metallurgical engineering Oxide minerals Photocatalysis Silver Titanium dioxide

Community:

  • [ 1 ] [Zhang, Likun]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
  • [ 2 ] [Wu, Bo]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
  • [ 3 ] [Wang, Min]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
  • [ 4 ] [Chen, Lu]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
  • [ 5 ] [Ye, Guoxin]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
  • [ 6 ] [Chen, Tuo]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
  • [ 7 ] [Liu, Hailong]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
  • [ 8 ] [Huang, Chaoran]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
  • [ 9 ] [Li, Jinglin]Department of Environment and Equipment, Fujian University of Technology, Fuzhou 350108, China

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ISSN: 1022-6680

Year: 2012

Volume: 399-401

Page: 1789-1792

Language: English

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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