Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TLDR
In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.Abstract:
A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.read more
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Journal ArticleDOI
Multi-site electrocatalysts for hydrogen evolution in neutral media by destabilization of water molecules
Cao-Thang Dinh,Ankit Jain,F. Pelayo García de Arquer,Phil De Luna,Jun Li,Ning Wang,Xueli Zheng,Jun Cai,Benjamin Z. Gregory,Oleksandr Voznyy,Bo Zhang,Min Liu,David Sinton,Ethan J. Crumlin,Edward H. Sargent +14 more
TL;DR: In this paper, a multi-site H2 evolution reaction (HER) catalysts that minimize the water dissociation barrier and promote hydride coupling in neutral media is presented.
Journal ArticleDOI
Ab initio investigation of hybrid organic-inorganic perovskites based on tin halides
TL;DR: In this article, the structural and electronic properties of both inorganic and hybrid organic-inorganic perovskites based on tin halides are investigated from the first principles, and it is shown that the stability against the distortion of the perovsitic cage strongly depends on the embedded cation.
Journal ArticleDOI
A first principles comparison of the mechanism and site requirements for the electrocatalytic oxidation of methanol and formic acid over Pt
TL;DR: First principles density functional theoretical calculations were carried out to examine and compare the reaction paths and ensembles for the electrocatalytic oxidation of methanol and formic acid in the presence of solution and applied electrochemical potential, suggesting that alloys will not have the same influence on formic Acid oxidation as they do for methanl oxidation.
Journal ArticleDOI
First-principles calculation of the structure and magnetic phases of hematite
TL;DR: In this paper, the authors used density functional theory (DFT) and generalized gradient approximation (GGA) to find an antiferromagnetic ground state at the experimental volume, which is 388 meV/(Fe atom) below the ferromagnetic solution.
Journal ArticleDOI
Factors in the Metal Doping of BiVO4 for Improved Photoelectrocatalytic Activity as Studied by Scanning Electrochemical Microscopy and First-Principles Density-Functional Calculation
TL;DR: In this article, metal doping of the metal oxide photoelectrocatalyst, BiVO4, dramatically increases its activity for water oxidation, and the effect of metal doping on the photocurrent was investigated.
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