Results 51 to 60 of about 7,011 (294)

Exact Coulomb cutoff technique for supercell calculations [PDF]

Physical Review B, 2006
Submitted to Physical Review B on Dec 23rd ...
Carlo Rozzi, VARSANO, DANIELE, Andrea Marini, Gross Eberhard, Angel Rubio   +4 more
openaire   +4 more sources

s‐Orbital Mediated Metavalent Bonding Enables State‐Of‐The‐Art n‐Type AgBiSe2 Thermoelectrics

Advanced Functional Materials, EarlyView.
Metavalent bonding (MVB) underpins the exceptional property portfolio of chalcogenides. Typical MVB solids are mainly found in p‐bonded systems. This work reveals that MVB can also be formed with s‐p orbital interactions upon forming a single‐electron σ‐bond, as exemplified in AgBiSe2.
Binrong Huang, Dasol Kim, Yuan Yu, Jinxuan Zhong, Jianbo Zhu, Yaoling Shen, Yu Guo, Moran Wang, Jiawei Huang, Tu Lyu, Nan Lin, Yongsheng Zhang, Matthias Wuttig, Lipeng Hu   +13 more
wiley   +1 more source

Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals

Advanced Functional Materials, EarlyView.
Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser, Ana M. Valencia, Sergei I. Ivlev, Marc Zeplichal, Andreas Terfort, Caterina Cocchi, Gregor Witte   +6 more
wiley   +1 more source

The minimal supercells approach for ab-initio calculation in 2D alloying transition metal dichalcoginides with special quasi-random structure

Materials Research Express, 2020
Density functional theory (DFT) is used to investigate MoS _2 and WS _2 monolayers, which are direct bandgap semiconductors. We study alloying between MoS _2 and WS _2 by using special quasi-random structure (SQS), through a comparison of the computed ...
P Tsuppayakorn-aek, W Pungtrakool, U Pinsook, T Bovornratanaraks   +3 more
doaj   +1 more source

Microscopic defects as the limiting factor in the direct transmission of nanocoatings obtained through self‐assembly

Nano Select, 2021
Colloidal lithography is a very popular method to achieve large‐scale antireflective coatings. Those sometimes display large a falloff in direct transmission for short wavelengths, which has been linked to scattering.
Loïc O. Le Cunff, Hind Kadiri, Gilles Lérondel   +2 more
doaj   +1 more source

Fabrication of Pyridinic Nitrogen‐Functionalized Carbon Cloth for High‐Performance Iron‐Chromium Flow Batteries

Advanced Functional Materials, EarlyView.
The carbon cloth electrode with targeted pyridinic nitrogen doping, achieved via urea pyrolysis, effectively modulates the adsorption of Cr(II) species and enhances electron transfer, leading to significantly improved kinetics of the Cr(II)/Cr(III) reaction. The material demonstrates a high discharge capacity of 689.3 mAh and an energy efficiency of 72.
Jinfeng Yi, Senwei Zeng, Runfa Zhao, Guangfu Wu, Zhi Liu, Tianhang Zhou, Chunming Xu, Jia Guo, Quan Xu, Yingchun Niu   +9 more
wiley   +1 more source

Shape‐Controlled Guanine Self‐Assemblies for Stable and Fast‐Ion Solid–Electrolyte Interphases in Sustainable Li Metal Batteries

Advanced Functional Materials, EarlyView.
The shape of guanine self‐assemblies is tuned by introducing alkyl (G8), fluoroalkyl (G8f), and oligoether (G8g) side chains into the G moiety. The scanning tunneling microscopy results and calculations show that the presence and type of the side chain strongly affect the G self‐assembly network.
So‐Huei Kang, So‐Dam Sohn, Kyung Min Lee, Seok‐Kyu Cho, Byongkyu Lee, Ji Eun Lee, Sang‐Young Lee, Sang Kyu Kwak, Hyung‐Joon Shin, Changduk Yang   +9 more
wiley   +1 more source

Infrasound generation by tornadic supercell storms [PDF]

Quarterly Journal of the Royal Meteorological Society, 2009
AbstractAcoustic wave generation by turbulence in a stratified, moist atmosphere is studied. It is shown that, in saturated moist air turbulence, in addition to the Lighthill's quadrupole and dipole sources of sound (related to stratification and temperature fluctuations), there exist monopole sources related to heat and mass production during the ...
Akhalkatsi, M., Gogoberidze, G.
openaire   +2 more sources

Revealing the Hidden Role of Cd in p‐Type Mg3Sb2: Enhanced Thermoelectric Performance by Grain Boundary Segregation Engineering

Advanced Functional Materials, EarlyView.
The hidden role of Cd segregation at grain boundaries is revealed in p‐type Mg3Sb2 by atom probe tomography and other advanced characterizations. Grain boundary Cd enrichment suppresses the SbMg+ hole‐killer formation and lowers potential barriers, enhancing electrical conductivity.
Zhou Li, Deming Dong, Xiaoyu Yang, Jun Qian, Mengruizhe Kong, Han Wan, Ni Ma, Wei Bai, Pengfei Nan, Binghui Ge, Jiming Song, G. Jeffrey Snyder, Yuan Yu   +12 more
wiley   +1 more source

Supercells and Tornado‐Like Vortices in an Idealized Global Atmosphere Model

Earth and Space Science
We investigate the representation of individual supercells and intriguing tornado‐like vortices in a simplified, locally refined global atmosphere model.
Kai‐Yuan Cheng, Shian‐Jiann Lin, Lucas Harris, Linjiong Zhou   +3 more
doaj   +1 more source