First–principle calculation of the elastic, band structure, electronic states, and optical properties of Cu–doped ZnS nanolayers

2016 ◽  
Vol 501 ◽  
pp. 146-152 ◽  
Author(s):  
Mohammadreza Askaripour Lahiji ◽  
Ali Abdolahzadeh Ziabari
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Electronic States ◽  
First Principle ◽  
Elastic Band ◽  
Principle Calculation ◽  
First Principle Calculation

FIRST PRINCIPLE CALCULATION OF ELECTRONIC BAND STRUCTURE AND OPTICAL PROPERTIES OF KIO3

2009 ◽  
Vol 23 (10) ◽  
pp. 2405-2412
Author(s):  
HARUN AKKUS ◽  
BAHATTIN ERDINC
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Functional Methods ◽  
A Value ◽  
Direct Band

The electronic band structure and optical properties of the ferroelectric single crystal KIO 3 have been investigated using the density functional methods. The calculated band structure for KIO 3 evidences that the crystal has a direct band gap with a value of 2.83 eV. The structural optimization has been performed. The real and imaginary parts of dielectric function, energy-loss function for volume and surface, and refractive index are calculated along the crystallographic axes.

First Principle Calculation of Electronic Structure and Optical Properties of ZnNb2-xTaxO6 (x=0-2.0)

2020 ◽  
Vol 41 (1) ◽  
pp. 38-47
Author(s):  
闫宇星 YAN Yu-xing ◽  
汪 帆 WANG Fan ◽  
李付绍 LI Fu-shao ◽  
张珏璇 ZHANG Jue-xuan ◽  
王红成 WANG Hong-chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

First Principle Calculation of The Electronic Structure and Optical Properties of Rh-doped Ru2Si3Semiconductors

2012 ◽  
Vol 33 (9) ◽  
pp. 960-965
Author(s):  
崔冬萌 CUI Dong-meng ◽  
贾锐 JIA Rui ◽  
谢泉 XIE Quan ◽  
赵珂杰 ZHAO Ke-jie
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation
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