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
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Journal ArticleDOI
Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations
Hongxia Zhong,Ruge Quhe,Ruge Quhe,Yangyang Wang,Yangyang Wang,Zeyuan Ni,Meng Ye,Zhigang Song,Yuanyuan Pan,Jinbo Yang,Li Yang,Ming Lei,Jun-jie Shi,Jing Lu +13 more
TL;DR: In this paper, the authors provide a comprehensive ab initio study of the interfacial properties of a series of monolayer (ML) and bilayer (BL) MoS2-metal contacts.
Journal ArticleDOI
Solid frustrated-Lewis-pair catalysts constructed by regulations on surface defects of porous nanorods of CeO 2
Sai Zhang,Zheng-Qing Huang,Yuanyuan Ma,Wei Gao,Jing Li,Fangxian Cao,Lin Li,Chun-Ran Chang,Yongquan Qu +8 more
TL;DR: The strategy by controlling surface defects of nanoceria to create the solid frustrated Lewis pair (FLP) metal oxide for efficient hydrogenation of alkenes and alkynes is outlined.
Journal ArticleDOI
Effect of cation substitution on the pseudocapacitive performance of spinel cobaltite MCo2O4 (M = Mn, Ni, Cu, and Co)
TL;DR: In this article, the effect of cation substitution on the pseudocapacitive performance of spinel cobaltite (MCo2O4; M = Mn, Ni, Cu, and Co) mesoporous nanowires grown on nickel foam (NF).
Journal ArticleDOI
The AFLOW standard for high-throughput materials science calculations
Camilo E. Calderon,Jose J. Plata,Cormac Toher,Corey Oses,Ohad Levy,Marco Fornari,Amir Natan,Michael J. Mehl,Gus L. W. Hart,Marco Buongiorno Nardelli,Stefano Curtarolo +10 more
TL;DR: The Automatic Flow (AFLOW) standard for the high-throughput construction of materials science electronic structure databases is described in this paper, where standard parameter values for k-point grid density, basis set plane wave kinetic energy cut-off, exchange-correlation functionals, pseudopotentials, DFT+U parameters, and convergence criteria used in AFLOW calculations are described.
Journal ArticleDOI
Layer-dependent properties of SnS 2 and SnSe 2 two-dimensional materials
Joseph M. Gonzalez,Ivan Oleynik +1 more
TL;DR: In this article, the effect of the anisotropy, nonlocal 2D screening and layer-dependent 3D screening on 2D excitonic effects was investigated using first-principles density functional theory.
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