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
More filters
Journal ArticleDOI
Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles
Bohayra Mortazavi,Brahmanandam Javvaji,Fazel Shojaei,Timon Rabczuk,Alexander V. Shapeev,Xiaoying Zhuang,Xiaoying Zhuang +6 more
TL;DR: In this article, the stability, mechanical properties, lattice thermal conductivity, piezoelectric response, and photocatalytic and electronic features of MA2Z4 (M = Cr, Mo, W, A = Si, Ge, Z = N, P) monolayers are explored.
Journal ArticleDOI
Fabrication of SnS2/Mn2SnS4/Carbon Heterostructures for Sodium-Ion Batteries with High Initial Coulombic Efficiency and Cycling Stability.
Xing Ou,Liang Cao,Xinghui Liang,Fenghua Zheng,Hong Sheng Zheng,Xianfeng Yang,Jeng Han Wang,Chenghao Yang,Meilin Liu,Meilin Liu +9 more
TL;DR: The existence of SnS2/Mn2SnS4 heterojunctions can effectively stabilize the reaction products Sn and Na2S, greatly prevent the coarsening of nanosized Sn0, and enhance reversible conversion--alloying reaction, which play a key role in improving the ICE and extending the cycling performance.
Journal ArticleDOI
Reduced Bloch mode expansion for periodic media band structure calculations
TL;DR: Reduced Bloch mode expansion (RBME) as mentioned in this paper employs a natural basis composed of a selected reduced set of Bloch eigenfunctions, which is selected within the irreducible Brillouin zone at high symmetry points determined by the medium's crystal structure and group theory.
Journal ArticleDOI
First Principles Model of Amorphous Silicon Lithiation
Vincent Chevrier,J. R. Dahn +1 more
TL;DR: In this paper, the authors presented a protocol to simulate the lithiation of amorphous Si at room temperature using density functional theory and projector augmented wave data sets to accurately reproduce the potential composition curve of an experimental Li/Li x Si electrochemical cell.
Journal ArticleDOI
Metal-Organic Framework-Derived ZnO/ZnS Heteronanostructures for Efficient Visible-Light-Driven Photocatalytic Hydrogen Production.
Xiuxia Zhao,Jianrui Feng,Jingwei Liu,Jia Lu,Wei Shi,Guang-Ming Yang,Gui-Chang Wang,Pingyun Feng,Peng Cheng +8 more
TL;DR: A metal–organic framework (MOF)‐templated strategy has been developed to prepare heterostructured nanocatalysts with superior photocatalytic HER activity, leading to significantly enhanced HER activity under visible‐light irradiation with high stability and recyclability without any cocatalyst.
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more