Crystal, electronic and magnetic structure of Co and Ag doped rutile TiO 2 from first-principles calculations - Details

author：

Indexed by：

Scopus

Abstract：

The　crystal　structure,　electronic　structure　and　ferromagnetic　properties　of　the　transition　metals　M　(where　M=Co,　Ag)　doped　rutile　TiO　2　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　M　2Ti　14O　32,　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　Ag　2Ti　14O　32　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　TiO　2　under　visible　light　irradiation.

Keyword：

Electronic structure; First-principles calculations; Photocatalytic activities; Rutile TiO 2

Community：

[ 1 ] [Zhang, L.]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 2 ] [Wu, B.]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 3 ] [Wang, M.]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 4 ] [Chen, L.]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 5 ] [Ye, G.]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 6 ] [Chen, T.]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 7 ] [Liu, H.]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 8 ] [Huang, C.]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China
[ 9 ] [Li, J.]Department of Environment and Equipment, Fujian University of Technology, Fuzhou 350108, China

Reprint 's Address：

[Zhang, L.]State Key Laboratory Breeding Base of Photo Catalysis, School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China

Email：

Show more details

Related Keywords：

Source ：

Advanced Materials Research

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

Affiliated Colleges：

Get Fulltext

DOI Library Discovery Baidu Scholar Search SCOPUS

Type
Departments

All Years Choose Year From to