scholarly journals Tuned and screened range-separated hybrid density functional theory for describing electronic and optical properties of defective gallium nitride

2020 ◽  
Vol 4 (6) ◽  
Author(s):  
D. Kirk Lewis ◽  
Ashwin Ramasubramaniam ◽  
Sahar Sharifzadeh
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Gallium Nitride ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Hybrid Density Functional

Exploring the role of vacancy defects in the optical properties of LiMgPO4

2020 ◽  
Vol 22 (28) ◽  
pp. 16244-16257 ◽  
Author(s):  
Pampa Modak ◽  
Brindaban Modak
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Structure Calculation ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Hybrid Density Functional

A systematic electronic structure calculation employing hybrid density functional theory has been carried out to explore the role of all possible vacancy defects in neutral and charged states in the optical properties of LiMgPO4.

scholarly journals Structural, elastic, vibrational, electronic and optical properties of SmFeO3 using density functional theory

2021 ◽  
pp. 413061
Author(s):  
Shahran Ahmed ◽  
Sadiq Shahriyar Nishat ◽  
Alamgir Kabir ◽  
A.K.M. Sarwar Hossain Faysal ◽  
Tarique Hasan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties
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