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
Half-metallic ferromagnetism of zinc-blende CrS and CrP: a first-principles pseudopotential study
TL;DR: In this article, the electronic structure and the ferromagnetism of CrS and UP in the zinc-blende (ZB) phase are investigated by spin-polarized calculations with first-principles plane-wave pseudopotential method within the generalized gradient approximation for the exchange-correlation potential.
Journal ArticleDOI
Room-Temperature Ferromagnetism in Two-Dimensional Fe2Si Nanosheet with Enhanced Spin-Polarization Ratio
TL;DR: 2D Fe2Si nanosheet, one counterpart of Hapkeite mineral discovered in meteorite with novel magnetism is proposed on the basis of first-principles calculations and has a high thermodynamic stability and its 2D lattice can be retained at the temperature up to 1200 K.
Journal ArticleDOI
Structure sensitivity of methanol electrooxidation on transition metals.
Peter Ferrin,Manos Mavrikakis +1 more
TL;DR: The structure sensitivity of methanol electrooxidation on eight transition metals is investigated using periodic, self-consistent density functional theory (DFT-GGA) and reactivity descriptors are established similar to those recently developed for the (111) surface; the free energies of adsorbed CO* and OH*.
Journal ArticleDOI
Transition-Metal Substitution Doping in Synthetic Atomically Thin Semiconductors.
Jian Gao,Young Duck Kim,Liangbo Liang,Liangbo Liang,Juan Carlos Idrobo,Phil Chow,Jiawei Tan,Baichang Li,Lu Li,Bobby G. Sumpter,Toh-Ming Lu,Vincent Meunier,James Hone,Nikhil Koratkar +13 more
TL;DR: Large-area "in situ" transition-metal substitution doping for chemical-vapor-deposited semiconducting transition- metal-dichalcogenide monolayers deposited on dielectric substrates is demonstrated.
Journal ArticleDOI
Universality of electronic characteristics and photocatalyst applications in the two-dimensional Janus transition metal dichalcogenides
TL;DR: In this article, the authors explore the universality of electronic characteristics and photocatalyst applications of two-dimensional Janus transition metal dichalcogenides and find that the induced dipole moment, vibrational frequency, Rashba parameters, and direct-indirect band transition of monolayer $MXY$ are deeply associated with the atomic radius and electronegativity differences of chalinogen $X and $Y$ elements.
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