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
Ab initio studies on atomic and electronic structures of black phosphorus
TL;DR: In this paper, the atomic and electronic properties of black phosphorus (BP) were studied via ab initio calculations, which revealed that the interlayer interaction in BP is Van der Waals Keesom force, which is critical to the formation of the layered structure.
Journal ArticleDOI
Al-Doped CoP nanoarray: a durable water-splitting electrocatalyst with superhigh activity.
TL;DR: Density functional theory calculations reveal that Al-CoP has a more thermo-neutral hydrogen adsorption free energy than CoP, and this work offers an attractive cost-effective catalyst electrode in water-splitting devices for large-scale production of hydrogen fuels.
Journal ArticleDOI
Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling
TL;DR: In this article, a combination of machine learning algorithms, physical insights, and automatic ab-initio calculations are used to estimate the bulk thermal conductivity of a large number of compounds.
Posted Content
Charge carrier mobility in hybrid halide perovskites
TL;DR: The analysis suggests that the carrier mobility is probably not a key factor in determining the high solar-harvesting efficiency of this class of materials and that substituting I with Cl has minor effects on the mobilities.
Journal ArticleDOI
First-Principles Study of Ferromagnetism in Two-Dimensional Silicene with Hydrogenation
Chang-wen Zhang,Shishen Yan +1 more
TL;DR: In this paper, the electronic structure and magnetic properties of two-dimensional hexagonal silicene, which was recently synthesized, have been investigated and the results show that the weak magnetic properties are not as weak as the strong magnetic properties.
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