scholarly journals Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations

2014 ◽  
Vol 2 (15) ◽  
pp. 5224-5235 ◽  
Author(s):  
Khang Hoang ◽  
Michelle D. Johannes
Keyword(s):  
Point Defects ◽  
Transition Metal Oxides ◽  
First Principles ◽  
Density Functional ◽  
Ionic Conduction ◽  
Controlled Synthesis ◽  
Conduction Mechanisms ◽  
Layered Transition Metal ◽  
Hybrid Density Functional ◽  
Shed Light

First-principles studies of the thermodynamics and transport of intrinsic point defects provide guidelines for defect-controlled synthesis and shed light on the electronic and ionic conduction mechanisms in LiCoO2 and LiNiO2.

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...

scholarly journals First Principles Predictions of Intrinsic Defects in Aluminum Arsenide, AlAs

2011 ◽  
Vol 1370 ◽  
Author(s):  
Peter A. Schultz
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Density Functional ◽  
Semiconductor Device ◽  
Energy Levels ◽  
Aluminum Arsenide ◽  
Functional Theory ◽  
Eigenvalue Gap ◽  
Rigorous Treatment ◽  
Simulation Results

ABSTRACTThe structures, energies, and energy levels of a comprehensive set of simple intrinsic point defects in aluminum arsenide are predicted using density functional theory (DFT). The calculations incorporate explicit and rigorous treatment of charged supercell boundary conditions. The predicted defect energy levels, computed as total energy differences, do not suffer from the DFT band gap problem, spanning the experimental gap despite the Kohn-Sham eigenvalue gap being much smaller than experiment. Defects in AlAs exhibit a surprising complexity—with a greater range of charge states, bistabilities, and multiple negative-U systems—that would be impossible to resolve with experiment alone. The simulation results can be used to populate defect physics models in III-V semiconductor device simulations with reliable quantities in those cases where experimental data is lacking, as in AlAs.

scholarly journals The effect of vacancies and the substitution of p-block atoms on single-layer buckled germanium selenide

RSC Advances ◽  
2017 ◽  
Vol 7 (60) ◽  
pp. 37815-37822 ◽  
Author(s):  
F. Ersan ◽  
H. Arkin ◽  
E. Aktürk
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Point Defects ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Functional Theory ◽  
Germanium Selenide ◽  
Spin Polarized

This paper investigates the effect of point defects of both hole (Ge, Se) and substitution doping of p-block elements, in single-layer b-GeSe, based on first principles plane wave calculations within spin-polarized density functional theory.

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.

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