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
Systematic generation of finite-range atomic basis sets for linear-scaling calculations
TL;DR: A method to optimize numerical atomic orbitals variationally, using a single parameter to control their range, is presented, showing it to be comparable in quality to other widely used schemes albeit offering better performance for linear-scaling computations.
Journal ArticleDOI
Unusual physical and chemical properties of Cu in Ce1-xCuxO2 oxides
Xianqin Wang,José A. Rodriguez,Jonathan C. Hanson,D. Gamarra,Arturo Martínez-Arias,Marcos Fernández-García +5 more
TL;DR: The structural and electronic properties of the Ce1-xCuxO2 nano systems were characterized with synchrotron-based X-ray diffraction, Xray absorption spectroscopy, and density functional calculations as mentioned in this paper.
Journal ArticleDOI
The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS2 catalysts at realistic conditions: A density functional study
TL;DR: In this article, density functional theory (DFT) calculations of reaction pathways for both the hydrogenation (HYD) and direct desulfurization (DDS) routes in the HDS of thiophene over the different MoS 2 edge structures are presented.
Journal ArticleDOI
Origin of low thermal conductivity in SnSe
Yu Xiao,Cheng Chang,Yanling Pei,Di Wu,Kunling Peng,Xiaoyuan Zhou,Shengkai Gong,Jiaqing He,Yongsheng Zhang,Yongsheng Zhang,Zhi Zeng,Zhi Zeng,Li-Dong Zhao +12 more
TL;DR: In this paper, the authors provide direct evidence to understand the origin of low thermal conductivity of lead chalcogenides using elastic measurements, which is attributed to the extremely weak Sn-Se atomic interactions (or bonds between layers).
Journal ArticleDOI
Probing the electronic and catalytic properties of a bimetallic surface with 3 nm resolution
Jin-Hui Zhong,Xi Jin,Lingyan Meng,Xiang Wang,Hai-Sheng Su,Zhilin Yang,Christopher T. Williams,Bin Ren +7 more
TL;DR: It is shown that TERS can chemically and spatially probe the site-specific chemical and physical properties of an atomically well-defined Pd(sub-monolayer)/Au(111) bimetallic model catalyst at 3 nm resolution in real space using phenyl isocyanide as a probe molecule.
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