scholarly journals Effects of the vacancy point-defect on electronic structure and optical properties of LiF under high pressure: A first principles investigation

2011 ◽  
Vol 60 (2) ◽  
pp. 026102
Author(s):  
He Xu ◽  
He Lin ◽  
Tang Ming-Jie ◽  
Xu Ming
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Point Defect ◽  
First Principles

scholarly journals Electronic structure and optical properties of CsI under high pressure: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (83) ◽  
pp. 52449-52455 ◽  
Author(s):  
Qiang Zhao ◽  
Zheng Zhang ◽  
Xiaoping Ouyang
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Calculation Method ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
First Principles Study

We investigated the effects of high pressure on the electronic structure and optical properties of a CsI crystal through a first-principles calculation method based on density functional theory.

scholarly journals First-principles Study on Electronic Structure and Optical Properties of Single Point Defect Graphene Oxide

2020 ◽  
Vol 35 (10) ◽  
pp. 1117
Author(s):  
LIN Qimin ◽  
CUI Jiangong ◽  
YAN Xin ◽  
YUAN Xueguang ◽  
CHEN Xiaoyu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Graphene Oxide ◽  
Point Defect ◽  
First Principles ◽  
Single Point ◽  
First Principles Study

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.

Sign in / Sign up

Export Citation Format

Share Document