Hybrid Density Functional Calculations of Formic Acid on Anatase TiO2(101) Surfaces

2017 ◽  
Vol 121 (32) ◽  
pp. 17417-17420 ◽  
Author(s):  
L. Kou ◽  
Th. Frauenheim ◽  
A. L. Rosa ◽  
E. N. Lima
Keyword(s):  
Formic Acid ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Hybrid Density Functional

scholarly journals Hybrid density-functional calculations of formic acid on anatase TiO2 (101) surfaces

2017 ◽  
Author(s):  
Andreia Luisa da Rosa ◽  
Liangzhi Kou ◽  
Thomas Frauenheim ◽  
Erika Nascimento Lima
Keyword(s):  
Formic Acid ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Hybrid Density Functional

Energetics of native defects in anatase TiO2: a hybrid density functional study

2016 ◽  
Vol 18 (43) ◽  
pp. 30040-30046 ◽  
Author(s):  
Adisak Boonchun ◽  
Pakpoom Reunchan ◽  
Naoto Umezawa
Keyword(s):  
Electronic Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Study ◽  
Native Defects ◽  
Density Functional Study ◽  
Hybrid Density Functional

The energetics and electronic structures of native defects in anatase TiO2 are comprehensively studied using hybrid density functional calculations.

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

Energetics of native defects in ZnRh2O4 spinel from hybrid density functional calculations

2019 ◽  
Vol 125 (16) ◽  
pp. 165703
Author(s):  
Kodchakorn Simalaotao ◽  
Pakpoom Reunchan ◽  
Naoto Umezawa ◽  
Jiraroj T-Thienprasert ◽  
Adisak Boonchun
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Native Defects ◽  
Hybrid Density Functional

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.

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