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
Citations
More filters
Journal ArticleDOI
Regulating Li deposition at artificial solid electrolyte interphases
TL;DR: In this article, an artificial solid electrolyte interphase (SEI) layer on the lithium anode via magnetron sputtering deposition is proposed to promote uniform lithium electrodeposition.
Journal ArticleDOI
ReaxFFMgH reactive force field for magnesium hydride systems
TL;DR: A reactive force field is developed for magnesium and magnesium hydride systems that reproduces the QM-derived cell parameters, density, and the equations of state for various pure Mg and MgH(2) crystal phases as well as and bond dissociation, angle bending, charge distribution, and reaction energy data for small magnesium hyDRide clusters.
Journal ArticleDOI
Ab-initio study of SrTiO3 surfaces
J. Padilla,David Vanderbilt +1 more
TL;DR: In this paper, the authors present first-principles total energy calculations of (001) surfaces of SrTiO3 and compare the results with previous calculations for BaTiO 3 surfaces.
Journal ArticleDOI
Selective electroreduction of carbon dioxide to methanol on copper selenide nanocatalysts.
Dexin Yang,Qinggong Zhu,Chunjun Chen,Huizhen Liu,Zhimin Liu,Zhijuan Zhao,Xiaoyu Zhang,Shoujie Liu,Buxing Han +8 more
TL;DR: It is reported that copper selenide nanocatalysts have outstanding performance for electrochemical reduction of carbon dioxide to methanol, and the current density can be as high as 41.5 mA cm−2 with a Faradaic efficiency of 77.6% at a low overpotential of 285 mV.
Journal ArticleDOI
Prediction of Enhanced Catalytic Activity for Hydrogen Evolution Reaction in Janus Transition Metal Dichalcogenides
TL;DR: A density functional theory study of various Janus TMD monolayers as HER catalysts reveals that the introduction of in-gap states and a shift in the Fermi level in hydrogen adsorbed systems due to Janus asymmetry is the origin of enhanced HER activity.
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more