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
Water-gas-shift reaction on molybdenum carbide surfaces: essential role of the oxycarbide.
Ping Liu,José A. Rodriguez +1 more
TL;DR: Density functional theory was employed to investigate the behavior of Mo carbides in the water-gas-shift reaction and it is shown that the O-covered Mo-terminated Mo(2)C(001) (O_Mo-Mo( 2)C) surface displays the lowest WGS activity of all.
Journal ArticleDOI
SrTiO 3 and BaTiO 3 revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals
TL;DR: In this article, the structural, electronic, and phonon properties of the cubic and tetragonal phase of the BaTiO and SrTiO were studied from ab initio.
Journal ArticleDOI
Optimisation of accurate rutile TiO 2 (110), (100), (101) and (001) surface models from periodic DFT calculations
TL;DR: In this article, geometric bulk parameters, bulk moduli, energy gaps and relative stabilities of the TiO2 anatase and rutile phases were determined from periodic DFT calculations.
Journal ArticleDOI
Ultrastable CsPbBr3 Perovskite Quantum Dot and Their Enhanced Amplified Spontaneous Emission by Surface Ligand Modification
Dongdong Yan,Tongchao Shi,Zhigang Zang,Tingwei Zhou,Zhengzheng Liu,Zeyu Zhang,Juan Du,Yuxin Leng,Xiaosheng Tang +8 more
TL;DR: A simple and effective ligand-modification strategy is proposed by introducing 2-hexyldecanoic acid with two short branched chains to replace oleic acid (OA) with long chains during the synthesis process, resulting in significantly enhanced stability of CsPbBr3 quantum dots in air.
Journal ArticleDOI
Boron phosphide monolayer as a potential anode material for alkali metal-based batteries
TL;DR: In this article, the potential of boron phosphide (BP) monolayer as an anode material for alkali metal-based (e.g., Li, Na and K) batteries was evaluated.
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