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
Zinc incorporation into hydroxylapatite.
TL;DR: By theoretical modeling and X-ray absorption spectroscopy, the local coordination structure of Zn incorporated into hydroxylapatite was examined and results are consistent with the most favored DFT model for Zn substitution in the Ca2 site.
Journal ArticleDOI
Magnetic properties of nonmetal atoms absorbed MoS2 monolayers
TL;DR: In this paper, the geometries, electronic structures, and magnetic properties of H-, B-, C-, N-, O-, and F-absorbed MoS2 monolayers have been investigated by first-principles calculations.
Journal ArticleDOI
The origin of negative stacking fault energies and nano-twin formation in face-centered cubic high entropy alloys
TL;DR: In this paper, the negative stacking fault energy of high entropy alloys at cryogenic temperatures was investigated by first-principles calculations, and it was found that the negative SFEs originate from the thermodynamic metastability of FCC stacking sequence and heavily influenced by the local atomic environment, which in turn affects the formation of stacking faults and nano-twins.
Journal ArticleDOI
Mixed low-dimensional nanomaterial: 2D ultranarrow MoS2 inorganic nanoribbons encapsulated in quasi-1D carbon nanotubes.
Zhiyong Wang,Hong Li,Zheng Liu,Zujin Shi,Jing Lu,Kazu Suenaga,Soon-Kil Joung,Toshiya Okazaki,Zhennan Gu,Jing Zhou,Zhengxiang Gao,Guangping Li,Stefano Sanvito,Enge Wang,Sumio Iijima +14 more
TL;DR: This work has synthesized a stable mixed low-dimensional nanomaterial consisting of MoS(2) inorganic nanoribbons encapsulated in carbon nanotubes (which it is called nanoburritos), and this route can be extended to the synthesis of nanobURritos composed of other ultranarrow transition-metal chalcogenide nan oribbons and carbon Nanotubes.
Journal ArticleDOI
The AM05 density functional applied to solids.
Ann E. Mattsson,Rickard Armiento,Joachim Paier,Georg Kresse,John M. Wills,Thomas Kjell Rene Mattsson +5 more
TL;DR: The performance of AM05 is on average found to be superior to selecting the best of local density approximation and PBE for each solid, and the numerical errors in this study are equal to or smaller than the corresponding experimental uncertainties.
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