scholarly journals Systematic First-Principles Calculations of Charge Transfer Transitions of Transition Metal Ions (Sc3+, Ti3+, V3+, Cr3+, Mn3+, Fe3+) in α-Al2O3 with Structural Optimization

2020 ◽  
Vol 835 ◽  
pp. 012005
Author(s):  
Shota Takemura ◽  
Mega Novita ◽  
Kazuyoshi Ogasawara
Keyword(s):  
Charge Transfer ◽  
Transition Metal ◽  
Structural Optimization ◽  
Metal Ions ◽  
First Principles ◽  
Transition Metal Ions ◽  
First Principles Calculations ◽  
Charge Transfer Transitions ◽  
Α Al2o3

First-principles calculations on implanted TiO2 by 3d transition metal ions

2009 ◽  
Vol 52 (6) ◽  
pp. 838-842 ◽  
Author(s):  
XingGang Hou ◽  
MeiDong Huang ◽  
XiaoLing Wu ◽  
AnDong Liu
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
First Principles ◽  
Transition Metal Ions ◽  
First Principles Calculations

First-principles study on the geometry and electronic structures of IIIA atoms doped α-Al2O3:VO

2014 ◽  
Vol 92 (10) ◽  
pp. 1135-1140 ◽  
Author(s):  
L. Ao ◽  
J.L. Nie ◽  
X. Xiang ◽  
X.T. Zu ◽  
J. Huang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Oxygen Vacancy ◽  
Electronic Property ◽  
First Principles ◽  
Electronic Structures ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Hexagonal Symmetry ◽  
Α Al2o3 ◽  
Metal Doped

We investigate the geometry and electronic structures of α-Al2O3:VO + AlX systems based on first-principles calculations where VO represents one oxygen vacancy and AlX stands for IIIA atoms (B, Ga, In, and Tl) substituting of one Al atom. It is found that all the aluminates maintain the hexagonal symmetry as the pure α-Al2O3 structure and the lattice parameters a, b, and c are expanded with the increase of the IIIA atoms radius. The electronic property analysis indicates that the band gaps are considerably reduced and the reductions are also related to the radius of doping atoms. But unlike the situation of transition metal doped α-Al2O3 the decreases of the band gap are not due to the spreading of d states, but are mainly owing to the ns states at the bottom of the conduction band.

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