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
Activation of Gold on Titania: Adsorption and Reaction of SO2 on Au/TiO2(110)
TL;DR: The experimental and theoretical results show quite clearly that not only gold is perturbed when gold and titania interact, but the adsorbed gold enhances the reactivity of titania by facilitating the migration of O vacancies from the bulk to the surface of the oxide.
Journal ArticleDOI
Group IV graphene- and graphane-like nanosheets
TL;DR: In this paper, the structural and electronic properties of group IV (C,SiC, Si, Ge, and Sn) graphene-like sheets in flat and buckled configurations and the respective hydrogenated or fluorinated graphane-like ones were investigated.
Journal ArticleDOI
Role of carbon in GaN
TL;DR: In this article, the formation energies and electronic states of substitutional and interstitial carbon in hexagonal GaN were compared to density-functional-theory calculations of the formation energy.
Journal ArticleDOI
Mechanisms for catalytic carbon nanofiber growth studied by ab initio density functional theory calculations
TL;DR: In this paper, the authors studied the growth of graphene layers catalyzed by nickel nanoclusters using ab initio density functional theory calculations and showed that nickel step-edge sites act as the preferential growth centers for graphene layers on the nickel surface.
Journal ArticleDOI
Bismuthene for highly efficient carbon dioxide electroreduction reaction
Yang Fa,Yang Fa,Ahmed O. Elnabawy,Roberto Schimmenti,Ping Song,Jiawei Wang,Zhangquan Peng,Shuang Yao,Ruiping Deng,Shuyan Song,Yue Lin,Manos Mavrikakis,Weilin Xu,Weilin Xu +13 more
TL;DR: A large-scale synthesis of free-standing Bismuthene is shown and its electrocatalytic activity for CO 2 reduction to formate is demonstrated, suggesting that selective formation of HCOO − indeed can proceed easily on BismUThene (111) facet due to the unique compressive strain.
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