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
Pb2Ba3(BO3)3Cl: A Material with Large SHG Enhancement Activated by Pb-Chelated BO3 Groups.
Xiaoyu Dong,Qun Jing,Yunjing Shi,Zhihua Yang,Shilie Pan,Kenneth R. Poeppelmeier,Joshua Young,James M. Rondinelli +7 more
TL;DR: It is shown that the enhanced SHG response originates from a unique edge-sharing connection between lead-oxygen polyhedra and boron-oxyGEN groups, making the dielectric susceptibility more easily affected by the external electric field of an incident photon.
Journal ArticleDOI
Strain energy and electronic structures of silicon carbide nanotubes: Density functional calculations
TL;DR: In this article, the authors performed density functional calculations for the geometrics, strain energy, and electronic structures of silicon carbide nanotubes (SiCNT) and found that the strain energy in (5,5)
Journal ArticleDOI
Heterostructure-Promoted Oxygen Electrocatalysis Enables Rechargeable Zinc-Air Battery with Neutral Aqueous Electrolyte.
Li An,Zhiyong Zhang,Jianrui Feng,Fan Lv,Yuxuan Li,Rui Wang,Min Lu,Ram B. Gupta,Pinxian Xi,Sen Zhang +9 more
TL;DR: In this paper, the authors reported the controlled synthesis of NiFe2O4/FeNi2S4 heterostructured nanosheets (HNSs) that are highly efficient in catalyzing OER and ORR, therefore enabling neutral rechargeable ZABs.
Journal ArticleDOI
Directly transforming copper (I) oxide bulk into isolated single-atom copper sites catalyst through gas-transport approach.
Zhengkun Yang,Bingxu Chen,Wenxing Chen,Yunteng Qu,Fangyao Zhou,Changming Zhao,Qian Xu,Qinghua Zhang,Xuezhi Duan,Yuen Wu,Yuen Wu +10 more
TL;DR: A gas-transport route to transform monolithic copper (I) oxide into copper single-atoms catalyst with a high activity for oxygen reduction with great potential in high-temperature applications is reported.
Journal ArticleDOI
Microstructure and surface control of MXene films for water purification
TL;DR: In this article, a two-dimensional titanium carbide (Ti3C2Tx MXene)-based films were used for pressure-free removal of multiple negatively and positively charged heavy metal ions from water.
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