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
Thermoelectric performance of MX2 (M = Mo,W; X = S,Se) monolayers
TL;DR: In this paper, the electron and phonon energy dispersion relations of monolayer transition-metal dichalcogenides: MoS2, MoSe2, WS2, and WSe2 were studied under linear response regime with different doping types, crystal orientations, and temperatures.
Journal ArticleDOI
Phonon coherences reveal the polaronic character of excitons in two-dimensional lead halide perovskites
Félix Thouin,David A. Valverde-Chávez,Claudio Quarti,Daniele Cortecchia,Ilaria Bargigia,David Beljonne,Annamaria Petrozza,Carlos Silva,Ajay Ram Srimath Kandada,Ajay Ram Srimath Kandada +9 more
TL;DR: High-resolution resonant impulsive stimulated Raman spectroscopy in two-dimensional hybrid metal halide perovskites provides evidence for polaronic effects on excitons, which couple to distinct low-frequency vibrational modes of the ionic lattice.
Journal ArticleDOI
Exploring the ternary interactions in Cu-ZnO-ZrO 2 catalysts for efficient CO 2 hydrogenation to methanol.
Yuhao Wang,Shyam Kattel,Gao Wengui,Kongzhai Li,Kongzhai Li,Ping Liu,Jingguang G. Chen,Jingguang G. Chen,Hua Wang,Hua Wang +9 more
TL;DR: The combined experiment and DFT results reveal that tuning the interaction between ZnO and ZrO2 can be considered as another important factor for designing high performance catalysts for methanol generation from CO2.
Journal ArticleDOI
First-principles study of epitaxial strain in perovskites
TL;DR: In this paper, the effects of in-plane epitaxial strain on the ground-state structure and polarization of eight perovskite oxides were investigated, and the results were shown to be useful in predicting the structure and polarities of thin films and superlattices.
Journal ArticleDOI
Methane activation on Ni(111) : Effects of poisons and step defects
TL;DR: In this article, the authors investigated the dissociation of methane on the terraces and steps of a Ni(1/1) surface and found that the steps exhibit a higher activation energy than terraces, in complete agreement with their calculated difference in activation energy of 17kJ/mol.
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