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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CO Oxidation on Pd(100) and Pd(111): A Comparative Study of Reaction Pathways and Reactivity at Low and Medium Coverages
C. J. Zhang,Peijun Hu +1 more
TL;DR: Calculations with the generalized gradient approximation to investigate CO oxidation on a close-packed transition metal surface and a more open surface find that the reaction on Pd(111) is strongly coverage dependent, and also reveal that the low coverage reactions are structure sensitive while the medium Coverage reactions are not.
Journal ArticleDOI
Piezoelectric coefficients and spontaneous polarization of ScAlN
Miguel A. Caro,Siyuan Zhang,Tommi Riekkinen,Markku Ylilammi,Michelle A. Moram,Michelle A. Moram,Olga Lopez-Acevedo,Jyrki Molarius,Tomi Laurila +8 more
TL;DR: It is found that the large amount of internal strain present in ScAlN and its intricate relation with electric polarization make configurational sampling and the use of large supercells at different compositions necessary in order to accurately derive the piezoelectric response of the material.
Journal ArticleDOI
The electronic, mechanical properties and theoretical hardness of chromium carbides by first-principles calculations
TL;DR: In this paper, the ground state properties of chromium carbides (h-CrC, c-crC, Cr 3 C, Cr C 2, Cr 7 C 3, and Cr 23 C 6 ) are calculated by means of the first-principles pseudopotential method using the CASTEP code.
Journal ArticleDOI
Thermoelectric properties of Sb-doped Mg2Si semiconductors
Jun-ichi Tani,Hiroyasu Kido +1 more
TL;DR: The thermoelectric properties of Sb-doped Mg2Si have been characterized by Hall effect measurements at 300 K and by measurements of electrical resistivity (ρ), Seebeck coefficient (S), and thermal conductivity (κ) between 300 and 900 K as mentioned in this paper.
Journal ArticleDOI
3D Metal Carbide@Mesoporous Carbon Hybrid Architecture as a New Polysulfide Reservoir for Lithium-Sulfur Batteries
TL;DR: In this paper, a 3D metal carbide@mesoporous carbon hybrid architecture (Ti3C2Tx@Meso-C, TX ≈ FxOy) is synthesized and applied as cathode material hosts for lithium-sulfur batteries.
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