Structural properties, electronic structures and optical properties of WB2 with different structures: A theoretical investigation

2018 ◽  
Vol 44 (10) ◽  
pp. 11438-11447 ◽  
Author(s):  
Dan Liu ◽  
Yonghua Duan ◽  
Weizong Bao
Keyword(s):  
Optical Properties ◽  
Structural Properties ◽  
Theoretical Investigation ◽  
Electronic Structures

Theoretical Investigation of the Structural Properties of Two Crotamines Isolated from the Venom of Crotalus durissus

2010 ◽  
Vol 4 (1) ◽  
pp. 16-20 ◽  
Author(s):  
Antônio Flávio de C. Alcântara ◽  
Dorila Piló-Veloso ◽  
Antônio José do N. Fernandes ◽  
Maria C. Dos-Santos
Keyword(s):  
Structural Properties ◽  
Theoretical Investigation ◽  
Crotalus Durissus

scholarly journals Comparative Study on Electronic Structure and Optical Properties of α-Fe2O3, Ag/α-Fe2O3 and S/α-Fe2O3

Metals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 424
Author(s):  
Cuihua Zhao ◽  
Baishi Li ◽  
Xi Zhou ◽  
Jianhua Chen ◽  
Hongqun Tang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Electronic Structures ◽  
Density Functional ◽  
Peak Strength ◽  
Visible Range ◽  
High Symmetry ◽  
Functional Theory ◽  
Optical Absorption Peak ◽  
Calculation Results

The electronic structures and optical properties of pure, Ag-doped and S-doped α-Fe2O3 were studied using density functional theory (DFT). The calculation results show that the structure of α-Fe2O3 crystal changes after Ag and S doping, which leads to the different points of the high symmetry of Ag-doped and S-doped α-Fe2O3 with that of pure α-Fe2O3 in the energy band, as well as different Brillouin paths. In addition, the band gap of α-Fe2O3 becomes smaller after Ag and S doping, and the optical absorption peak shifts slightly toward the short wavelength, with the increased peak strength of S/α-Fe2O3 and the decreased peak strength of Ag/α-Fe2O3. However, the optical absorption in the visible range is enhanced after Ag and S doping compared with that of pure α-Fe2O3 when the wavelength is greater than 380 nm, and the optical absorption of S-doped α-Fe2O3 is stronger than that of Ag-doped α-Fe2O3.

Optical properties of Ti2+centres in alkali halides: Theoretical investigation

1999 ◽  
Vol 151 (1-4) ◽  
pp. 281-284
Author(s):  
I. Cabria ◽  
M. Moreno ◽  
J. A. Aramburu ◽  
M. T. Barriuso
Keyword(s):  
Optical Properties ◽  
Theoretical Investigation ◽  
Alkali Halides
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