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
High-Performance WSe2 Complementary Metal Oxide Semiconductor Technology and Integrated Circuits.
TL;DR: This work experimentally demonstrate a novel high performance air-stable WSe2 CMOS technology with almost ideal voltage transfer characteristic, full logic swing and high noise margin with different supply voltages, paving the way for low power electronic system in 2D materials.
Journal ArticleDOI
Three-dimensional open nano-netcage electrocatalysts for efficient pH-universal overall water splitting
Zewen Zhuang,Yu Wang,Cong-Qiao Xu,Shoujie Liu,Chen Chen,Qing Peng,Zhongbin Zhuang,Hai Xiao,Yuan Pan,Siqi Lu,Rong Yu,Weng-Chon Cheong,Xing Cao,Konglin Wu,Kaian Sun,Dingsheng Wang,Jun Li,Jun Li,Yadong Li +18 more
TL;DR: A three-dimensional RuIrOx nano-netcage catalyst that shows high activities and efficiencies for pH-universal overall water splitting and a variety of readily available electrolytes could potentially be directly used for hydrogen production.
Journal ArticleDOI
CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment
Felix Studt,Felix Studt,Frank Abild-Pedersen,Frank Abild-Pedersen,Qiongxiao Wu,Anker Degn Jensen,Burcin Temel,Jan-Dierk Grunwaldt,Jens K. Nørskov,Jens K. Nørskov +9 more
TL;DR: In this paper, the authors present density functional theory (DFT) calculations for CO hydrogenation on different transition metal surfaces, and scaling relations of adsorbates and transition states that link their energies to only two descriptors, the carbon oxygen binding energies, are constructed.
Journal ArticleDOI
Antagonism between Spin–Orbit Coupling and Steric Effects Causes Anomalous Band Gap Evolution in the Perovskite Photovoltaic Materials CH3NH3Sn1–xPbxI3
TL;DR: First-principles calculations are used to show that the competition between the spin-orbit coupling and the lattice distortion is responsible for the anomalous behavior of the band gap in CH3NH3Sn1-xPbxI3, suggesting that electronic structure engineering can have a crucial role in optimizing the photovoltaic performance.
Journal ArticleDOI
Ordered bilayer ruthenium–platinum core-shell nanoparticles as carbon monoxide-tolerant fuel cell catalysts
Yu Chi Hsieh,Yu Zhang,Dong Su,V.V. Volkov,Rui Si,Lijun Wu,Yimei Zhu,Wei An,Ping Liu,Ping He,Siyu Ye,Radoslav R. Adzic,Jia X. Wang +12 more
TL;DR: The single crystalline Ru cores with well-defined Pt bilayer shells resolve the dilemma in using a dissolution-prone metal for alleviating the deactivating effect of carbon monoxide, opening the door for commercialization of low-temperature fuel cells that can use inexpensive reformates (H2 with CO impurity) as the fuel.
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