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-scale room-temperature synthesis and optical properties of perovskite-related Cs4PbBr6 fluorophores
TL;DR: In this paper, an inhomogeneous interface reaction strategy was developed in a liquid-liquid immiscible two-phase system to realize the large-scale room temperature synthesis of novel perovskite-related Cs4PbBr6 semiconductors.
Journal ArticleDOI
An Investigation of Weak CH···O Hydrogen Bonds in Maltose Anomers by a Combination of Calculation and Experimental Solid-State NMR Spectroscopy
Jonathan R. Yates,Tran N. Pham,Chris J. Pickard,Francesco Mauri,Ana M. Amado,and Ana M. Gil,Steven P. Brown +6 more
TL;DR: A clear correlation between a large chemical shift change and both a short H...O distance and a CHO bond angle greater than 130 degrees is observed, thus showing that directionality is important in C-H...O hydrogen bonding.
Journal ArticleDOI
Dominant factors governing the rate capability of a TiO2 nanotube anode for high power lithium ion batteries.
Hyungkyu Han,Taeseup Song,Eung-Kwan Lee,Anitha Devadoss,Yeryung Jeon,Jaehwan Ha,Yong-Chae Chung,Young-Min Choi,Yeon-Gil Jung,Ungyu Paik +9 more
TL;DR: It is demonstrated that the reduction of the contact resistance between electrode and current collector plays an important role in improving the electronic conductivity of the overall electrode system.
Journal ArticleDOI
Properties of amorphous and crystalline titanium dioxide from first principles
TL;DR: In this article, the authors used first-principles methods to generate amorphous TiO2 (a-TiO2) models and their simulations lead to chemically ordered Amorphous networks.
Journal ArticleDOI
Coverage effects and the nature of the metal-sulfur bond in S/Au(111): high-resolution photoemission and density-functional studies.
José A. Rodriguez,Joseph Dvorak,Tomas Jirsak,Gang Liu,Jan Hrbek,Yosslen Aray,Carlos Manuel Travieso González +6 more
TL;DR: The experimental and theoretical results show a complex behavior for the sulfur/Au(111) interface as a function of coverage and temperature, and the S atoms bonded to Au( 111) display a unique mobility/reactivity not seen on surfaces of early or late transition metals.
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