scholarly journals First-principles studies of electronic structure, magnetic and optical properties of rare-earth (RE= Sm, Eu, Gd, and Er) doped ZnS

2022 ◽  
Vol 30 ◽  
pp. e00632
Author(s):  
H. Hedjar ◽  
S. Meskine ◽  
A. Boukortt ◽  
H. Bennacer ◽  
M.R. Benzidane
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Rare Earth ◽  
First Principles ◽  
Er Doped

Effects of rare earth adsorption on electronic structure and optical properties in β-Si3N4 ceramics from first principles

RSC Advances ◽  
2014 ◽  
Vol 4 (96) ◽  
pp. 53570-53574 ◽  
Author(s):  
Yin Wei ◽  
Hongjie Wang ◽  
Xuefeng Lu ◽  
Jiangbo Wen ◽  
Min Niu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Rare Earth ◽  
Silicon Nitride ◽  
Rare Earths ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Si3n4 Ceramics

Electronic structure and optical properties of silicon nitride adsorbed by rare earths are explored by density functional theory.

scholarly journals The Electronic Structure and Optical Properties of Anatase TiO2 with Rare Earth Metal Dopants from First-Principles Calculations

Materials ◽  
2018 ◽  
Vol 11 (2) ◽  
pp. 179 ◽  
Author(s):  
Kefeng Xie ◽  
Qiangqiang Jia ◽  
Yizhe Wang ◽  
Wenxue Zhang ◽  
Jingcheng Xu
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Rare Earth ◽  
Rare Earth Metal ◽  
First Principles ◽  
Earth Metal ◽  
Anatase Tio2 ◽  
First Principles Calculations

scholarly journals First principles study of ferroelectric hexagonal compounds RInO3 (R = Dy, Er, and Ho): electronic structure, optical and dielectric properties

RSC Advances ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 4080-4086
Author(s):  
Yifei Yu ◽  
Na Lin ◽  
Haoyuan Wang ◽  
Ran Xu ◽  
Hao Ren ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Rare Earth ◽  
Dielectric Properties ◽  
First Principles ◽  
Rare Earth Ion ◽  
Electrical And Optical Properties ◽  
First Principles Study

The 4f-shell electrons of rare-earth ion R have a certain influence on both the electrical and optical properties of RInO3.

Electronic structure and optical properties of plutonium dioxide from first-principles calculations

Rare Metals ◽  
2014 ◽  
Vol 35 (8) ◽  
pp. 643-648 ◽  
Author(s):  
Jun Chen ◽  
Da-qiao Meng ◽  
Qiu-Yun Chen ◽  
Wen-Hua Luo
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Plutonium Dioxide

Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

2020 ◽  
Vol 77 (7) ◽  
pp. 587-591
Author(s):  
Rundong Liang ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Xiaobo Yuan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Mn Doped

ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF CRYSTALLINE C60

1992 ◽  
Vol 06 (06) ◽  
pp. 309-321 ◽  
Author(s):  
W.Y. CHING ◽  
MING-ZHU HUANG ◽  
YONG-NIAN XU ◽  
FANQI GAN
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Optical Spectrum ◽  
Local Density ◽  
Low Dielectric Constant ◽  
Experimental Measurements ◽  
Absorption Bands ◽  
Low Dielectric ◽  
Good Agreement

The electronic structure and optical properties of crystalline C 60 and their pressure dependence have been studied by first-principles local density calculations. It is shown that fcc C 60 has a low dielectric constant and an optical spectrum rich in structures. The spectrum shows five disconnected absorption bands in the 1.4 to 7.0 eV region with sharp structures in each band that can be attributed to critical point transitions. This is a manifestation of the localized molecular structure coupled with long range crystalline order unique to the C 60 crystal. At a sufficient high pressure, the structures in the optical spectrum start to merge due to the merging of the bands. These results are in good agreement with some recent experimental measurements.

First principles study of the structural, electronic and optical properties of crystalline o-phenanthroline

2016 ◽  
Vol 30 (14) ◽  
pp. 1650077 ◽  
Author(s):  
Hajar Nejatipour ◽  
Mehrdad Dadsetani
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Binding Energies ◽  
Many Body ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Independent Particle ◽  
Excitonic Effects ◽  
Comprehensive Study

In a comprehensive study, structural properties, electronic structure and optical response of crystalline o-phenanthroline were investigated. Our results show that in generalized gradient approximation (GGA) approximation, o-phenanthroline is a direct bandgap semiconductor of 2.60 eV. In the framework of many-body approach, by solving the Bethe–Salpeter equation (BSE), dielectric properties of crystalline o-phenanthroline were studied and compared with phenanthrene. Highly anisotropic components of the imaginary part of the macroscopic dielectric function in o-phenanthroline show four main excitonic features in the bandgap region. In comparison to phenanthrene, these excitons occur at lower energies. Due to smaller bond lengths originated from the polarity nature of bonds in presence of nitrogen atoms, denser packing, and therefore, a weaker screening effect, exciton binding energies in o-phenanthroline were found to be larger than those in phenanthrene. Our results showed that in comparison to the independent-particle picture, excitonic effects highly redistribute the oscillator strength.

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