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
Large-area single-crystal sheets of borophene on Cu(111) surfaces.
Rongting Wu,Ilya Drozdov,Stephen Eltinge,Percy Zahl,Sohrab Ismail-Beigi,Ivan Božović,Ivan Božović,Adrian Gozar +7 more
TL;DR: Low-energy electron microscopy enables controlled synthesis and characterization of (large) single-crystal borophene on metal substrates and substantiates the idea of boran allotrope as a model for development of artificial 2D materials.
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Ultra high stiffness and thermal conductivity of graphene like C3N
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Consequences of metal-oxide interconversion for C-H bond activation during CH4 reactions on Pd catalysts
TL;DR: Mechanistic assessments based on kinetic and isotopic methods combined with density functional theory are used to probe the diverse pathways by which C-H bonds in CH4 react on bare Pd clusters, Pd cluster surfaces saturated with chemisorbed oxygen (O*), and PdO clusters.
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Densely Populated Isolated Single Co ? N Site for Efficient Oxygen Electrocatalysis
Jiabin Wu,He Zhou,Qun Li,Ming Chen,Jun Wan,Nian Zhang,Liukang Xiong,Song Li,Bao Yu Xia,Guang Feng,Meilin Liu,Liang Huang +11 more
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Thermal Expansion, Anharmonicity and Temperature-Dependent Raman Spectra of Single- and Few-Layer MoSe2 and WSe2
TL;DR: It is shown that the contrasting temperature dependence of the Raman-active mode A(1g) in MoS2 and MoSe2 arises essentially from the difference in their strain-phonon coupling.
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