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
Chemical functionalization of graphene with defects.
TL;DR: In this article, the authors simulated a chemistry of imperfect graphene for a broad class of defects (Stone-Wales (SW) defects, bivacancies, nitrogen substitution impurities, and zigzag edges) by density functional calculations.
Journal ArticleDOI
Cobalt carbide nanoprisms for direct production of lower olefins from syngas
Liangshu Zhong,Fei Yu,Fei Yu,Yunlei An,Yunlei An,Yonghui Zhao,Yuhan Sun,Yuhan Sun,Li Zhengjia,Li Zhengjia,Tiejun Lin,Yanjun Lin,Qi Xingzhen,Yuanyuan Dai,Lin Gu,Jin-Song Hu,Shifeng Jin,Qun Shen,Hui Wang +18 more
TL;DR: Detailed catalyst characterization during the initial reaction stage and theoretical calculations indicate that preferentially exposed {101} and {020} facets play a pivotal role during syngas conversion, in that they favour olefin production and inhibit methane formation, and thereby render cobalt carbide nanoprisms a promising new catalyst system for directly converting syng as into lower olefins.
Book ChapterDOI
Quasiparticle calculations in solids
TL;DR: An overview of quasiparticle calculations in solids, and particular, the GW approximation (GWA), can be found in this paper, where the authors present parallel algorithms both for reciprocal and real-space/imaginary-time GWA calculations and several alternative methods to determine excited states of solids within density functional theory.
Journal ArticleDOI
Charge carriers in few-layer graphene films.
Sylvain Latil,Luc Henrard +1 more
TL;DR: D density functional calculations demonstrate that the electronic band dispersion near the Fermi level, and consequently the nature of the charge carriers, is highly sensitive to the number of layers and the stacking geometry.
Journal ArticleDOI
K3B6O10Cl: a new structure analogous to perovskite with a large second harmonic generation response and deep UV absorption edge.
Hongping Wu,Shilie Pan,Kenneth R. Poeppelmeier,Hongyi Li,Dianzeng Jia,Zhaohui Chen,Xiaoyun Fan,Yun Yang,James M. Rondinelli,Haosu Luo +9 more
TL;DR: The introduction of the Cl(-) anion in the borate systems generates a new perovskite-like phase, K(3)B(6)O(10)Cl, which exhibits a large second harmonic response, about four times that of KH(2)PO(4) (KDP), and is transparent from the deep UV (180 nm) to middle-IR region.
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