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
Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals
TL;DR: A general phenomenon for binding of alkali and alkaline earth metal atoms with substrates is discovered, which is explained in a unified picture of chemical bonding and allows us to solve the long-standing puzzle of low Na capacity in graphite and predict the trends of battery voltages.
Journal ArticleDOI
Photocarrier relaxation pathway in two-dimensional semiconducting transition metal dichalcogenides
Daichi Kozawa,Rajeev Kumar,Alexandra Carvalho,Kiran Kumar Amara,Weijie Zhao,Shunfeng Wang,Minglin Toh,Ricardo M. Ribeiro,Ricardo M. Ribeiro,A. H. Castro Neto,Kazunari Matsuda,Goki Eda +11 more
TL;DR: The experimental and simulation results reveal that photoexcited electron-hole pairs in the nesting region spontaneously separate in k-space, relaxing towards immediate band extrema with opposite momentum, implying that the loss of photocarriers due to direct exciton recombination is temporarily suppressed for excitation in resonance with band nesting.
Journal ArticleDOI
Magnesium based materials for hydrogen based energy storage: Past, present and future
Volodymyr A. Yartys,Mykhaylo Lototskyy,Etsuo Akiba,Rene Albert,V.E. Antonov,J.R. Ares,Marcello Baricco,Natacha Bourgeois,Craig E. Buckley,J. M. Bellosta von Colbe,Jean-Claude Crivello,Fermin Cuevas,Roman V. Denys,Martin Dornheim,Michael Felderhoff,David M. Grant,Bjørn C. Hauback,Terry D. Humphries,I. Jacob,Torben R. Jensen,P.E. de Jongh,Jean-Marc Joubert,Mikhail A. Kuzovnikov,Michel Latroche,Mark Paskevicius,Luca Pasquini,L. Popilevsky,V.M. Skripnyuk,Eugen Rabkin,M. V. Sofianos,Alastair D. Stuart,Gavin S. Walker,Hui Wang,Colin J. Webb,Min Zhu +34 more
TL;DR: In this paper, a review of the latest activities on both fundamental aspects of Mg-based hydrides and their applications is presented, as well as a historic overview on the topic and outlines projected future developments.
Journal ArticleDOI
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
TL;DR: A practical protocol is proposed that allows any scientist—experimental or theoretical—to determine justifiable error estimates for many basic property predictions, without having to perform additional DFT calculations.
Journal ArticleDOI
Fundamental studies of methanol synthesis from CO(2) hydrogenation on Cu(111), Cu clusters, and Cu/ZnO(0001).
TL;DR: The calculated results suggest that the methanol yield over Cu-based catalysts could be improved by adding dopants or promoters which are able to stabilize formyl species or facilitate the hydrogenation of formate and dioxomethylene.
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