First-principles density-functional theory calculations of electron-transfer rates in azurin dimers

2006 ◽  
Vol 124 (6) ◽  
pp. 064501 ◽  
Author(s):  
A. Migliore ◽  
S. Corni ◽  
R. Di Felice ◽  
E. Molinari
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Transfer Rates

Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

2016 ◽  
Vol 4 (29) ◽  
pp. 11498-11506 ◽  
Author(s):  
Taehun Lee ◽  
Yonghyuk Lee ◽  
Woosun Jang ◽  
Aloysius Soon
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Water Splitting ◽  
Anode Material ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Good Alternative ◽  
Functional Theory ◽  
Solar Water Splitting

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO3 (and its surfaces) over the larger band gap γ-WO3 phase for the anode in water splitting. We demonstrate that h-WO3 is a good alternative anode material for optimal water splitting efficiencies.

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

Preliminary First Principles Study Of Hf and Zr Aluminates as Replacement High-k Dielectrics

2001 ◽  
Vol 670 ◽  
Author(s):  
Michael Haverty ◽  
Atsushi Kawamoto ◽  
Gyuchang Jun ◽  
Kyeongjae Cho ◽  
Robert Dutton
Keyword(s):  
Density Functional Theory ◽  
Dielectric Constant ◽  
Bulk Density ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Conduction Band Edge ◽  
Functional Theory ◽  
Trade Off ◽  
High K

ABSTRACTBulk Density Functional Theory calculations were performed on Hf and Zr substitutions for Al in κ-alumina. The lowest energy configuration found was an octahedrally coordinated Zr site. Zr dissolution was favorable with an enthalpy of -2eV/unit cell for forming Al1.875Zr0.125O3 from pure Zr and κ-alumina. Hf and Zr substitution for Al atoms introduced empty d-states below the conduction band edge reducing the Eg of pure κ-alumina (7.5eV) to 6.4-5.9eV. The edge of the valence band however remained fixed by the O p-state character. The substitution of Hf and Zr into the alumina structure may lead to a higher dielectric constant, but will also reduce Eg and result in a trade off in tunneling currents in devices.

scholarly journals Oxygen Vacancy Induced Magnetism in Anti-Perovskite Topological Dirac Semimetal Ba3SnO

2021 ◽  
Author(s):  
Javaria Batool ◽  
Syed Muhammad Alay-e-Abbas ◽  
Gustav Johansson ◽  
Waqas Zulfiqar ◽  
Muhammad Arsam Danish ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Electronic Properties ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vacancy Defect ◽  
Functional Theory ◽  
Dirac Semimetal

The thermodynamic, structural, magnetic and electronic properties of pristine and intrinsic vacancy defect containing topological Dirac semimetal Ba3SnO are studied using first-principles density functional theory calculations. The thermodynamic stability of...

scholarly journals Predicted polymorph manipulation in an exotic double perovskite oxide

2019 ◽  
Vol 7 (39) ◽  
pp. 12306-12311 ◽  
Author(s):  
He-Ping Su ◽  
Shu-Fang Li ◽  
Yifeng Han ◽  
Mei-Xia Wu ◽  
Churen Gui ◽  
...  
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Double Perovskite ◽  
Density Functional Theory Calculations ◽  
Perovskite Oxide ◽  
Functional Theory ◽  
First Time ◽  
Perovskite Type

First-principles density functional theory calculations, for the first time, was used to predict the Mg3TeO6-to-perovskite type phase transition in Mn3TeO6 at around 5 GPa.

A computational study of hydrogen doping induced metal-to-insulator transition in CaFeO3, SrFeO3, BaFeO3 and SmMnO3

2019 ◽  
Vol 21 (45) ◽  
pp. 25397-25405
Author(s):  
Shukai Yao ◽  
Pilsun Yoo ◽  
Peilin Liao
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Hydrogen Doping ◽  
Gap Opening ◽  
Metal To Insulator Transition

First principles density functional theory calculations were performed to identify transition metal perovskites CaFeO3, SrFeO3, BaFeO3 and SmMnO3 as promising candidates with large band gap opening upon hydrogen doping.

Unexpected superhard phases of niobium triborides: first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (54) ◽  
pp. 49214-49220 ◽  
Author(s):  
Xiaofeng Li ◽  
Junyi Du
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
High Pressures ◽  
Density Functional Theory Calculations ◽  
Search Method ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Swarm Optimization ◽  
Structure Search

Using an unbiased structure search method based on particle-swarm optimization algorithms in combination with density functional theory calculations, we investigate the phase stability and electronic properties of NbB3 under high pressures.

scholarly journals Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study

2016 ◽  
Vol 18 (47) ◽  
pp. 32007-32020 ◽  
Author(s):  
N. Y. Dzade ◽  
A. Roldan ◽  
N. H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Amino Acid ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Interactions ◽  
Shape Modification ◽  
Functional Theory ◽  
Shape Modulation

The surface and shape modulation of mackinawite (FeS) nanoparticles by amino acid cysteine adsorption is investigated using a first-principles density functional theory calculations, corrected for dispersion-interactions (DFT-D2).

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