Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
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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
ShengBTE: A solver of the Boltzmann transport equation for phonons ☆
TL;DR: ShengBTE is a software package for computing the lattice thermal conductivity of crystalline bulk materials and nanowires with diffusive boundary conditions based on a full iterative solution to the Boltzmann transport equation.
Journal ArticleDOI
Homogeneously dispersed, multimetal oxygen-evolving catalysts
Bo Zhang,Bo Zhang,Xueli Zheng,Xueli Zheng,Oleksandr Voznyy,Riccardo Comin,Michal Bajdich,Michal Bajdich,Max García-Melchor,Max García-Melchor,Lili Han,Lili Han,Jixian Xu,Min Liu,Lirong Zheng,F. Pelayo García de Arquer,Cao-Thang Dinh,Fengjia Fan,Mingjian Yuan,Emre Yassitepe,Ning Chen,Tom Regier,Peng Fei Liu,Yu Hang Li,Phil De Luna,Alyf Janmohamed,Huolin L. Xin,Hua Gui Yang,Aleksandra Vojvodic,Aleksandra Vojvodic,Edward H. Sargent +30 more
TL;DR: A room-temperature synthesis to produce gelled oxyhydroxides materials with an atomically homogeneous metal distribution that exhibit the lowest overpotential reported at 10 milliamperes per square centimeter in alkaline electrolyte and shows no evidence of degradation after more than 500 hours of operation.
Journal ArticleDOI
Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations
Hasan Sahin,S. Cahangirov,Mehmet Topsakal,E. Bekaroglu,Ethem Aktürk,Ramazan Tuğrul Senger,Salim Ciraci +6 more
TL;DR: In this paper, the elastic constants of 2D honeycomb structures from the strain energy and calculate the Poisson's ratio as well as in-plane stiffness values were revealed, and the properties of these honeycomb materials were compared to those of three-dimensional Group IV and Group III-V compounds.
Journal ArticleDOI
Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles
TL;DR: In this paper, first principles calculations were performed to investigate the structural, elastic, and electronic properties of IrN2 for various space groups: cubic Fm-3m and Pa-3, hexagonal P3(2)21, tetragonal P4(2)/mnm, orthorhombic Pmmn, Pnnm, and Pnn2, and monoclinic P2(1)/c.
Journal ArticleDOI
Research on Advanced Materials for Li‐ion Batteries
TL;DR: In this article, a review of recent progress dedicated to the anode and cathode materials that have the potential to fulfil the crucial factors of cost, safety, lifetime, durability, power density, and energy density is presented.
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