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Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation

✍ Scribed by Weimei Shi; Qifeng Chen; Yao Xu; Dong Wu; Chun-fang Huo

Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
490 KB
Volume
184
Category
Article
ISSN
0022-4596

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The effect of the cation doping on the electronic structure of spinel LiM y Mn 22y O 4 (M ΒΌ Cr, Mn, Fe, Co and Ni) has been calculated by first-principles. Our calculation shows that new M-3d bands emerge in the density of states compared with that in LiMn 2 O 4 . Simultaneously, the new O-2p bands