Density functional calculations of the electronic structure and optical properties of magnesium oxide

2010 ◽  
Vol 247 (1) ◽  
pp. 157-162 ◽  
Author(s):  
Zi-Jiang Liu ◽  
Ying-Xue Du ◽  
Xiu-Lu Zhang ◽  
Jian-Hong Qi ◽  
Li-Na Tian ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Magnesium Oxide ◽  
Density Functional Calculations ◽  
Density Functional

Chemical trends of electronic and optical properties of ns2 ions in halides

2014 ◽  
Vol 2 (24) ◽  
pp. 4784-4791 ◽  
Author(s):  
M. H. Du
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Host Material ◽  
Luminescent Materials ◽  
Optical Transitions ◽  
Electronic And Optical Properties ◽  
Chemical Trends

Density functional calculations demonstrate how the hybridization between the ns2 ion (e.g., Tl+) and its ligand and the ionicity of the host material affect electronic structure and optical transitions in ns2 ion-activated luminescent materials.

Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory

2009 ◽  
Vol 79-82 ◽  
pp. 1245-1248 ◽  
Author(s):  
Pei Lin Han ◽  
Xiao Jing Wang ◽  
Yan Hong Zhao ◽  
Chang He Tang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Visible Light ◽  
Absorption Edge ◽  
Density Functional ◽  
Red Shift ◽  
Functional Theory ◽  
Photoactive Materials ◽  
Metal Doped

Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density functional theory (DFT). The results showed that the substitution of (N, S, P, Cl) for O in NaTaO3 was effective in narrowing the band-gap relative to the F-doped NaTaO3. The larger red shift of the absorption edge and the higher visible light absorption at about 520 nm were found for the (N and P)-doped NaTaO3. The excitation from the impurity states to the conduction band may account for the red shift of the absorption edge in an electron-deficiency non-metal doped NaTaO3. The obvious absorption in the visible light region for (N and P)-doped NaTaO3 provides an important guidance for the design and preparation of the visible light photoactive materials.

scholarly journals Oxygen vacancy and doping atom effect on electronic structure and optical properties of Cd2SnO4

RSC Advances ◽  
2018 ◽  
Vol 8 (2) ◽  
pp. 640-646 ◽  
Author(s):  
Mei Tang ◽  
JiaXiang Shang ◽  
Yue Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
La Doped ◽  
Doping Atom ◽  
Atom Effect

The electronic structure and optical properties of oxygen vacancy and La-doped Cd2SnO4 were calculated using the plane-wave-based pseudopotential method based on the density functional theory (DFT) within the generalized gradient approximation (GGA).

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