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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A rechargeable zinc-air battery based on zinc peroxide chemistry
Wei Sun,Fei Wang,Bao Zhang,Mengyi Zhang,Verena Küpers,Xiao Ji,Claudia Theile,Peter Bieker,Kang Xu,Chunsheng Wang,Martin Winter,Martin Winter +11 more
TL;DR: In this paper, a zinc-O2/zinc peroxide (ZnO2) chemistry was proposed, which enables highly reversible redox reactions in zinc-air batteries.
Journal ArticleDOI
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
Jess Wellendorff,Trent L. Silbaugh,Delfina Garcia-Pintos,Jens K. Nørskov,Thomas Bligaard,Felix Studt,Charles T. Campbell +6 more
TL;DR: In this paper, a literature collection of experimental adsorption energies over late transition metal surfaces for systems where they believe the energy measurements are particularly accurate, and the atomic-scale adorption geometries are particularly well established.
Journal ArticleDOI
Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu
TL;DR: In this paper, the authors investigate the application of embedded atom method (EAM) interatomic potentials in the study of crystallization kinetics from deeply undercooled melts, focusing on the fcc metals Al and Cu.
Posted Content
Functionalization of Single Layer MoS$_2$ Honeycomb Structures
TL;DR: In this paper, the functionalization of the two-dimensional single layer MoS$_2$ structure via adatom adsorption and vacancy defect creation was studied based on the first-principles plane wave calculations.
Journal ArticleDOI
Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
TL;DR: In this article, the authors presented an efficient first-principles approach for computing the anomalous Hall conductivity in ferromagnets, using spin-orbit coupling on a uniform and relatively coarse $k$-point mesh.
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