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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Enhancement of Chemical Activity in Corrugated Graphene
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Ab initio study of γ − Al 2 O 3 surfaces
TL;DR: In this article, the surface energies and their corresponding structures are computed and compared with predictions for (0 0 0 1) $\ensuremath{\alpha}\text{-}}{\mathrm{Al}}_{2}{O}}_{3}$ and available experimental results for (1 1 1)-alumina surfaces.
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First-Principles Characterization of Bi-based Photocatalysts: Bi12TiO20, Bi2Ti2O7, and Bi4Ti3O12
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DFT Study of Furfural Conversion to Furan, Furfuryl Alcohol, and 2-Methylfuran on Pd(111)
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CO2 Electroreduction Performance of Transition Metal Dimers Supported on Graphene: A Theoretical Study
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