Electron small polarons and their transport in bismuth vanadate: a first principles study

2015 ◽  
Vol 17 (1) ◽  
pp. 256-260 ◽  
Author(s):  
Kyoung E. Kweon ◽  
Gyeong S. Hwang ◽  
Jinhan Kim ◽  
Sungjin Kim ◽  
SeongMin Kim
Keyword(s):  
Concentration Dependence ◽  
Electron Mobility ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Small Polaron ◽  
Polaron Hopping ◽  
Polaron Formation ◽  
Hybrid Density Functional ◽  
Small Polarons

Hybrid density functional calculations demonstrate small polaron formation in electron-doped BiVO4, and predict the polaron hopping barrier to increase with lattice constant and also the possible concentration-dependence of electron mobility.

scholarly journals Native point defects in CuIn1−xGaxSe2: hybrid density functional calculations predict the origin of p- and n-type conductivity

2014 ◽  
Vol 16 (40) ◽  
pp. 22299-22308 ◽  
Author(s):  
J. Bekaert ◽  
R. Saniz ◽  
B. Partoens ◽  
D. Lamoen
Keyword(s):  
Charge Carrier ◽  
Point Defects ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principles Calculations ◽  
Photoluminescence Spectra ◽  
Type Conductivity ◽  
Native Point Defects ◽  
Hybrid Density Functional

Starting from first-principles calculations, many experimental observations such as photoluminescence spectra, charge carrier densities and freeze-out can be explained.

Pros and cons of time-dependent hybrid density functional approach to optical spectra of solids: a case study of CeO2

2021 ◽  
Author(s):  
Huai-Yang Sun ◽  
Shuo-Xue Li ◽  
Hong Jiang
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Computational Cost ◽  
Optical Spectra ◽  
First Principles Calculation ◽  
Many Body ◽  
Many Body Perturbation Theory ◽  
Pros And Cons ◽  
Hybrid Density Functional

Prediction of optical spectra of complex solids remains a great challenge for first-principles calculation due to the huge computational cost of the state-of-the-art many-body perturbation theory based GW-Bethe Salpeter equation...

Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods

2018 ◽  
Vol 230 ◽  
pp. 21-26 ◽  
Author(s):  
Jaewook Kim ◽  
Sungwoo Kang ◽  
Jaechang Lim ◽  
Sang-Yeon Hwang ◽  
Woo Youn Kim
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Real Space ◽  
Numerical Grid ◽  
Hybrid Density Functional
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