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
The adsorption of oxygen at gan surfaces
TL;DR: In this article, the authors explored the adsorption of oxygen at the wurtzite (0001) and (0001)-GaN surfaces employing density-functional theory and found that both surface orientations are very active towards oxygen adsorbing, explaining the high oxygen concentrations typically observed in GaN.
Journal ArticleDOI
Interstitial Point Defect Scattering Contributing to High Thermoelectric Performance in SnTe
Yanzhong Pei,Linglang Zheng,Wen Li,Siqi Lin,Zhiwei Chen,Yanying Wang,Xiangfan Xu,Hulei Yu,Yue Chen,Binghui Ge +9 more
TL;DR: In this paper, an extremely low lattice thermal conductivity of 0.5 W m−1 K−1 was achieved in SnTe-Cu2Te solid solutions, which is actually approaching the amorphous limit of SnTe.
Journal ArticleDOI
Structural, Electronic, and Mechanical Properties of Single-Walled Halloysite Nanotube Models
TL;DR: In this paper, the stability, electronic, and mechanical properties of zigzag and armchair single-walled halloysite nanotubes by means of the selfconsistent charge density-functional tight-binding method (SCC-DFTB) were analyzed.
Journal ArticleDOI
Ab initio study of hydrogen adsorption in MOF-5.
TL;DR: Density functional theory and second-order Møller-Plesset perturbation theory are used to calculate the interaction energies between H(2) and individual structural elements of the MOF-5 framework and reproduce measured adsorption isotherms.
Journal ArticleDOI
Unsaturated edge-anchored Ni single atoms on porous microwave exfoliated graphene oxide for electrochemical CO2
Yi Cheng,Yi Cheng,Shiyong Zhao,Haobo Li,Shuai He,Jean-Pierre Veder,Bernt Johannessen,Jianping Xiao,Shanfu Lu,Jian Pan,Mattew F. Chisholm,Shize Yang,Chang Liu,Jingguang G. Chen,San Ping Jiang +14 more
TL;DR: In this article, a Ni SAC on microwave exfoliated graphene oxide (Ni-N-MEGO) was developed to achieve single atom loading of ∼6.9
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