Structural and electronic property calculations of III-As (III:Ga, In) semiconductors using PAW+U by first principles

2014 ◽  
Author(s):  
B. P. Pandey ◽  
V. Kumar
Keyword(s):  
Electronic Property ◽  
First Principles

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.

scholarly journals First-principles study of pressure-induced phase transition and electronic property of PbCrO3

2012 ◽  
Vol 111 (1) ◽  
pp. 013503 ◽  
Author(s):  
Bao-Tian Wang ◽  
Wen Yin ◽  
Wei-Dong Li ◽  
Fangwei Wang
Keyword(s):  
Phase Transition ◽  
Electronic Property ◽  
First Principles ◽  
First Principles Study

First-principles calculations on bonding characteristic and electronic property of TiC (111)/TiN (111) interface

2016 ◽  
Vol 112 ◽  
pp. 282-289 ◽  
Author(s):  
Xingwen Fan ◽  
Bing Chen ◽  
Minmin Zhang ◽  
Da Li ◽  
Zan Liu ◽  
...  
Keyword(s):  
Electronic Property ◽  
First Principles ◽  
First Principles Calculations ◽  
Bonding Characteristic
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