Structural geometry, electronic structure, thermo-electronic and optical properties of GaCuO2 and GaCu0.94Fe0.06O2: a first principle approach of three DFT functionals

2021 ◽  
Vol 47 (17) ◽  
pp. 1411-1422
Author(s):  
Debashis Howlader ◽  
Md. Sayed Hossain ◽  
Unesco Chakma ◽  
Ajoy Kumer ◽  
Mohammad Jahidul Islam ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle ◽  
Structural Geometry ◽  
Electronic And Optical Properties

scholarly journals Theoretical and experimental study on the electronic and optical properties of K0.5Rb0.5Pb2Br5: a promising laser host material

RSC Advances ◽  
2020 ◽  
Vol 10 (19) ◽  
pp. 11156-11164 ◽  
Author(s):  
Tuan V. Vu ◽  
A. A. Lavrentyev ◽  
B. V. Gabrelian ◽  
Dat D. Vo ◽  
Hien D. Tong ◽  
...  
Keyword(s):  
Experimental Study ◽  
Optical Properties ◽  
Electronic Structure ◽  
Host Material ◽  
First Principle ◽  
X Ray ◽  
Electronic And Optical Properties ◽  
First Principle Calculations

The data on the electronic structure and optical properties of bromide K0.5Rb0.5Pb2Br5 achieved by first-principle calculations and verified by X-ray spectroscopy measurements are reported.

Electronic structure and optical properties of Ag-doped SnO2 nanoribbons

RSC Advances ◽  
2014 ◽  
Vol 4 (79) ◽  
pp. 41819-41824 ◽  
Author(s):  
Bao-Jun Huang ◽  
Feng Li ◽  
Chang-Wen Zhang ◽  
Ping Li ◽  
Pei-Ji Wang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Total Energy ◽  
Tin Dioxide ◽  
Energy Calculation ◽  
First Principle ◽  
Electronic And Optical Properties ◽  
Total Energy Calculation ◽  
Spin Polarized

Structural, electronic and optical properties have been calculated for Tin dioxide nanoribbons (SnO2 NRs) with both zigzag and armchair shaped edges by first principle spin polarized total energy calculation.

Electronic and optical properties of O-doped porous boron nitride: A first principle study

2021 ◽  
Vol 299 ◽  
pp. 122139
Author(s):  
Yan Liu ◽  
Lanlan Li ◽  
Qiaoling Li ◽  
Xinghua Zhang ◽  
Zunming Lu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Boron Nitride ◽  
First Principle ◽  
Electronic And Optical Properties

scholarly journals Excitonic effects in the optical spectra of Li2SiO3 compound

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Nguyen Thi Han ◽  
Vo Khuong Dien ◽  
Ming-Fa Lin
Keyword(s):  
Optical Properties ◽  
State Of The Art ◽  
Plasmon Mode ◽  
First Principle ◽  
Response Behavior ◽  
Electronic And Optical Properties ◽  
Physical Chemical ◽  
Excitonic Effects ◽  
Energy Loss Functions ◽  
Excitonic Effect

AbstractLi2SiO3 compound exhibits unique electronic and optical properties. The state-of-the-art analyses, which based on first-principle calculations, have successfully confirmed the concise physical/chemical picture and the orbital bonding in Li–O and Si–O bonds. Especially, the unusual optical response behavior includes a large red shift of the onset frequency due to the extremely strong excitonic effect, the polarization of optical properties along three-directions, various optical excitations structures and the most prominent plasmon mode in terms of the dielectric functions, energy loss functions, absorption coefficients and reflectance spectra. The close connections of electronic and optical properties can identify a specific orbital hybridization for each distinct excitation channel. The presented theoretical framework will be fully comprehending the diverse phenomena and widen the potential application of other emerging materials.

scholarly journals Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

2014 ◽  
Vol 20 (4) ◽  
Author(s):  
Husnu Koc ◽  
Hacı Ozisik ◽  
Engin Deligöz ◽  
Amirullah M. Mamedov ◽  
Ekmel Ozbay
Keyword(s):  
Optical Properties ◽  
First Principle ◽  
Electronic And Optical Properties
Sign in / Sign up

Export Citation Format

Share Document