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
First-principles modeling of the infrared spectrum of kaolinite
TL;DR: In this paper, the theoretical infrared spectrum of kaolinite [Al2Si2O5(OH)4, triclinic] was computed using ab initio quantum mechanical calculations.
Journal ArticleDOI
Ab initio equation of state data for hydrogen, helium, and water and the internal structure of jupiter
TL;DR: In this paper, the authors present a new equation of state data table, LM-REOS, generated by large-scale quantum molecular dynamics simulations for hydrogen, helium, and water in the warm dense matter regime, for megabar pressures and temperatures of several thousand kelvins.
Journal ArticleDOI
One-step synthesis of graphene/polyaniline hybrids by in situ intercalation polymerization and their electromagnetic properties
Xiangnan Chen,Fanchen Meng,Zuowan Zhou,Xin Tian,Liming Shan,Shibu Zhu,Xiaoling Xu,Man Jiang,Li Wang,David Hui,Yong Wang,Jun Lu,Jihua Gou +12 more
TL;DR: The graphene/polyaniline hybrid exhibited a breakthrough in the improvement of microwave absorption and the interactions between polyanilines and graphene were confirmed by Fourier transform infrared spectroscopy and Raman spectra.
Journal ArticleDOI
A General Atomic Surface Modification Strategy for Improving Anchoring and Electrocatalysis Behavior of Ti 3 C 2 T 2 MXene in Lithium-Sulfur Batteries.
Dashuai Wang,Fei Li,Ruqian Lian,Jing Xu,Jing Xu,Dongxiao Kan,Yanhui Liu,Gang Chen,Yury Gogotsi,Yury Gogotsi,Yingjin Wei +10 more
TL;DR: The advantages of Ti3C2T2 host material could be well retained even at high S loading, suggesting the potential of surface-modified MXene for confining sulfur in Li-S battery cathodes.
Journal ArticleDOI
Superior field emission properties of layered WS2-RGO nanocomposites.
Chandra Sekhar Rout,Padmashree D. Joshi,Ranjit V. Kashid,Dilip S. Joag,Mahendra A. More,Adam J. Simbeck,Morris Washington,Saroj K. Nayak,Saroj K. Nayak,Dattatray J. Late +9 more
TL;DR: First-principles density functional calculations suggest that the enhanced field emission may also be due to an overalp of the electronic structures of WS2 and RGO, where graphene-like states are dumped in the region of the WS2 fundamental gap.
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