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
Citations
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Journal ArticleDOI
First-principles analysis of electron-phonon interactions in graphene
K. M. Borysenko,Jeffrey Mullen,E. A. Barry,Sujata Paul,Yuriy G. Semenov,John Zavada,M. Buongiorno Nardelli,M. Buongiorno Nardelli,Ki Wook Kim +8 more
TL;DR: In this article, the electron-phonon interaction in monolayer graphene is investigated using density-functional perturbation theory, and the results indicate that the electronphonons interaction strength is of comparable magnitude for all four in-plane phonon branches and must be considered simultaneously.
Journal ArticleDOI
BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
TL;DR: A new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set is presented, solving the semiclassical Boltzmann transport equations for the homogeneous infinite system in the constant relaxation-time approximation.
Journal ArticleDOI
Understanding the high photocatalytic activity of (B, Ag)-codoped TiO2 under solar-light irradiation with XPS, solid-state NMR, and DFT calculations.
Ningdong Feng,Qiang Wang,Anmin Zheng,Zhengfeng Zhang,Jie Fan,Shang-Bin Liu,Jean-Paul Amoureux,Feng Deng +7 more
TL;DR: It was found that the [B(int.)-O-Ag] units could trap the photo induced electron to form a unique intermediate structure in the (B, Ag)-codoped TiO(2) during the irradiation, which is responsible for the photoinduced shifts of the B 1s and Ag 3d peaks observed in the in situ XPS spectra.
Journal ArticleDOI
Direct observation of an abrupt insulator-to-metal transition in dense liquid deuterium
Marcus D. Knudson,Michael P. Desjarlais,Andreas Becker,Raymond W. Lemke,Kyle Robert Cochrane,Mark E. Savage,David E. Bliss,Thomas R. Mattsson,Ronald Redmer +8 more
TL;DR: In this paper, the authors show direct observation of an abrupt insulator-to-metal transition in dense liquid deuterium, which may constrain the region of hydrogen-helium immiscibility and the boundary layer pressure in standard models of the internal structure of gas-giant planets.
Journal ArticleDOI
Surface-loaded metal nanoparticles for peroxymonosulfate activation: Efficiency and mechanism reconnaissance
Yong Yoon Ahn,Hyokwan Bae,Hyoung Il Kim,Sang Hoon Kim,Jae-Hong Kim,Seung Geol Lee,Jaesang Lee +6 more
TL;DR: In this article, the authors examined the efficiency and mechanism of peroxymonosulfate (PMS) activation by twenty metal and metalloid nanoparticles loaded on alumina.
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