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
Structural, electronic, and magnetic properties of bcc iron surfaces
P. Błoński,Adam Kiejna +1 more
TL;DR: In this paper, the topmost layer relaxations reproduce well the experimental contractions and their variation with the surface crystallographic orientation, and surface roughness, and can be explained in terms of a simple electrostatic picture.
Journal ArticleDOI
Quantitative correlation between defect density and heterogeneous electron transfer rate of single layer graphene
Jin-Hui Zhong,Jie Zhang,Xi Jin,Junyang Liu,Qiongyu Li,Mao-Hua Li,Weiwei Cai,De-Yin Wu,Dongping Zhan,Bin Ren +9 more
TL;DR: It is demonstrated that precise control of the density of vacancy defects, introduced by Ar(+) irradiation, can improve and finely tune the heterogeneous electron transfer (HET) rate of graphene.
Journal ArticleDOI
Defect properties and p -type doping efficiency in phosphorus-doped ZnO
Journal ArticleDOI
Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends
TL;DR: In this article, the thermal properties of an extensive set of fcc metals (Al, Pb, Cu, Ag, Au, Pd, Pt, Rh, and Ir) have been studied using density-functional theory in combination with the quasiharmonic approximation.
Journal ArticleDOI
W-Based Atomic Laminates and Their 2D Derivative W1.33C MXene with Vacancy Ordering
Rahele Meshkian,Martin Dahlqvist,Jun Lu,Björn Wickman,Joseph Halim,Jimmy Thörnberg,Quanzheng Tao,Shixuan Li,Saad Intikhab,Joshua Snyder,Michel W. Barsoum,Melike Mercan Yıldızhan,Justinas Palisaitis,Lars Hultman,Per Persson,Johanna Rosen +15 more
TL;DR: The addition of yet one more element, W, to the stable of M elements known to form MAX phases, and the synthesis of a pure W-based MXene establishes that the etching of i-MAX phases is a fruitful path for creating new MXene chemistries that has hitherto been not possible.
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