scholarly journals Surface Hubbard U of alkali fullerides

2011 ◽  
Vol 183 (1-3) ◽  
pp. 94-100 ◽  
Author(s):  
Roberto Macovez ◽  
Michael R.C. Hunt ◽  
Andrea Goldoni ◽  
Maddalena Pedio ◽  
Petra Rudolf
Keyword(s):  
Hubbard U ◽  
Alkali Fullerides

Magnetism of Zn0.75Cr0.25S with ordered doping configurations predicted by generalized gradient approximation plus Hubbard U

2011 ◽  
Vol 109 (8) ◽  
pp. 083925 ◽  
Author(s):  
Lang Sun ◽  
Guangshe Li ◽  
Xiangfeng Guan ◽  
Liping Li ◽  
Liming Wu
Keyword(s):  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Hubbard U

A complete ab initio thermodynamic and kinetic catalogue of the defect chemistry of hematite α-Fe2O3, its cation diffusion, and sample donor dopants

2021 ◽  
Author(s):  
Shehab Shousha ◽  
Sarah Khalil ◽  
Mostafa Youssef
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Defect Formation ◽  
Defect Chemistry ◽  
Cation Diffusion ◽  
Functional Theory ◽  
Migration Barriers ◽  
Hubbard U ◽  
And Migration ◽  
Formation Energies

This paper studies comprehensively the defect chemistry and cation diffusion in α-Fe2O3. Defect formation energies and migration barriers are calculated using density functional theory with a theoretically calibrated Hubbard U...

Influence of Hubbard U Parameter in Simulating Adsorption and Reactivity on CuO: Combined Theoretical and Experimental Study

2017 ◽  
Vol 121 (39) ◽  
pp. 21343-21353 ◽  
Author(s):  
Kartavya Bhola ◽  
Jithin John Varghese ◽  
Liu Dapeng ◽  
Yan Liu ◽  
Samir H. Mushrif
Keyword(s):  
Experimental Study ◽  
Hubbard U

On sodium clusters in C60 fullerides

1997 ◽  
Vol 75 (1) ◽  
pp. 77-82 ◽  
Author(s):  
M. Apostol ◽  
F. Rachdi ◽  
C. Goze ◽  
L. Hajji
Keyword(s):  
Electric Charge ◽  
The Body ◽  
Electron Charge ◽  
Body Centered Cubic ◽  
Fermi Theory ◽  
Fermi Model ◽  
Thomas Fermi ◽  
Sodium Clusters ◽  
Alkali Fullerides

Sodium (Na) clusters in octahedral cages of Na-intercalated fullerides Na6C60 and Na11C60 are studied within a Thomas–Fermi model. It is shown that the tetrahedral Na4 cluster in Na6C60 has an electric charge ~ +2.7 (in electron charge units), while the body-centered cubic Na9 cluster in Na11C60 is almost electrically neutral. Keywords: sodium clusters, alkali fullerides, Thomas–Fermi theory, ionization charge.

scholarly journals Predicting Aqueous Stability of Solid with Computed Pourbaix Diagram using SCAN Functional

2020 ◽  
Author(s):  
Zhenbin Wang ◽  
Xingyu Guo ◽  
Joseph H. Montoya ◽  
Jens Kehlet Nørskov
Keyword(s):  
Large Deviations ◽  
Transition Metal Oxides ◽  
State Of The Art ◽  
Stability Prediction ◽  
Acidic Media ◽  
Simple Method ◽  
Pourbaix Diagram ◽  
Pourbaix Diagrams ◽  
Formation Enthalpies ◽  
Hubbard U

In this work, using the SCAN functional, we develop a simple method on top of the Materials Project (MP) Pourbaix diagram framework to accurately predict the aqueous stability of solids. We extensively evaluate the SCAN functional’s performance in computed formation enthalpies for a broad range of oxides and develop Hubbard U corrections for transition metal oxides where the standard SCAN functional exhibits large deviations. The performance of the calculated Pourbaix diagram using the SCAN functional is validated with comparison to the experimental and the MP PBE Pourbaix diagrams for representative examples. Benchmarks indicate the SCAN Pourbaix diagram systematically outperforms the MP PBE in aqueous stability prediction. We further show applications of this method in accurately predicting the dissolution potentials of the state-of-the-art catalysts for oxygen evolution reaction in acidic media.

Ligand Effects on the Linear Response Hubbard U: The Case of Transition Metal Phthalocyanines

2019 ◽  
Vol 123 (14) ◽  
pp. 3214-3222
Author(s):  
Iulia Emilia Brumboiu ◽  
Soumyajyoti Haldar ◽  
Johann Lüder ◽  
Olle Eriksson ◽  
Heike C. Herper ◽  
...  
Keyword(s):  
Transition Metal ◽  
Linear Response ◽  
Metal Phthalocyanines ◽  
Ligand Effects ◽  
Hubbard U

First principles study on Zn doped MgO using Hubbard U correction

2019 ◽  
Vol 6 (9) ◽  
pp. 094012 ◽  
Author(s):  
M F M Taib ◽  
D T Mustaffa ◽  
N H Hussin ◽  
M H Samat ◽  
A M M Ali ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Hubbard U

A comparative study on the LDA + U and hybrid functional methods on the description of the electronic structure of YTiO3 under high pressure

2009 ◽  
Vol 87 (10) ◽  
pp. 1374-1382 ◽  
Author(s):  
Z. Song ◽  
J. J. Yang ◽  
J. S. Tse
Keyword(s):  
Electronic Structures ◽  
Local Density ◽  
Band Gaps ◽  
Density Approximation ◽  
Hybrid Functional ◽  
Functional Methods ◽  
Mixing Parameters ◽  
Hubbard U ◽  
Hubbard Parameter ◽  
Pressure Analysis

The electronic structures of YTiO3 under pressure have been studied with LDA + U (local density approximation + Hubbard parameter) and hybrid functional methods. From matching the experimental band gaps, the Hubbard U and hybrid functional mixing parameters were determined. It is found that both parameters vary with the pressure. Analysis of the electronic structures indicates that the description of the chemical bonding is also dependent on the method of choice.

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