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
Graphene adhesion on MoS₂ monolayer: an ab initio study.
TL;DR: A detailed analysis of the electronic structure indicates that the nearly linear band dispersion relation of graphene can be preserved in MoS(2)/graphene hybrid accompanied by a small band-gap opening due to the variation of on-site energy induced by MoS (2).
Journal ArticleDOI
Lithium Peroxide Surfaces Are Metallic, While Lithium Oxide Surfaces Are Not
TL;DR: The thermodynamic stability and electronic structure of 40 surfaces of lithium peroxide and lithium oxide were characterized using first-principles calculations to explain observations of electrochemical reversibility for systems in which Li(2)O (2) is the discharge product and the irreversibility of systems that discharge to Li( 2)O.
Posted Content
Chemical functionalization of graphene
TL;DR: It is shown that, as a rule, 100% coverage of graphene by complex functional groups (in contrast with hydrogen and fluorine) is unreachable.
Journal ArticleDOI
A Janus MoSSe monolayer: a potential wide solar-spectrum water-splitting photocatalyst with a low carrier recombination rate
TL;DR: In this article, the authors examined the possibility of MoSSe as an efficient water-splitting photocatalyst and the effects of isotropic and uniaxial strains by the first-principles calculations.
Journal ArticleDOI
Universal transition state scaling relations for (de)hydrogenation over transition metals
Sheng-Guang Wang,Vivien Gabriele Petzold,Vladimir Tripkovic,Jesper Kleis,Jakob Geelmuyden Howalt,Egill Skúlason,Egill Skúlason,Eva M. Fernández,Britt Hvolbæk,Glenn Jones,Anja Toftelund,Hanne Falsig,Mårten E. Björketun,Felix Studt,Frank Abild-Pedersen,Jan Rossmeisl,Jens K. Nørskov,Jens K. Nørskov,Thomas Bligaard +18 more
TL;DR: With a suitable choice of reference systems the transition state scaling relations form a universality class that can be approximated with one single linear relation describing the entire range of reactions over all types of surfaces and nanoclusters.
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