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
Scale-free ferroelectricity induced by flat phonon bands in HfO2.
Hyun-Jae Lee,Minseong Lee,Kyoungjun Lee,Jinhyeong Jo,Hyemi Yang,Yungyeom Kim,Seung Chul Chae,Umesh V. Waghmare,Jun Hee Lee +8 more
TL;DR: It is determined that flat bands exist and induce robust yet independently switchable dipoles that exhibit a distinct ferroelectricity in hafnium dioxide (HfO2), and offers unexpected opportunities for ultimately dense unit cell–by–unit cell ferro electric switching devices that are directly integrable into silicon technology.
Journal ArticleDOI
Density functional theory in periodic systems using local Gaussian basis sets
TL;DR: A new implementation of density functional theory for periodic systems in a basis of local Gaussian functions, including a thorough discussion of the various algorithms, is described.
Journal ArticleDOI
Density functional theory studies of screw dislocation core structures in bcc metals
TL;DR: In this paper, the core structures of d111 ¢screw dislocations in bcc metals were studied using density functional theory in the local density approximation, and direct calculations of the core structure showed the cores to be symmetric with respect to 180° rotations around an axis perpendicular to the dislocation line.
Journal ArticleDOI
Vibrational recognition of hydrogen-bonded water networks on a metal surface
TL;DR: The adsorption of water on Pt(111) surface has been studied with ab initio molecular dynamics simulation and the existence of a well-ordered molecular bilayer on this surface is indicated.
Journal ArticleDOI
Anions induced evolution of Co3X4 (X = O, S, Se) as sodium-ion anodes: The influences of electronic structure, morphology, electrochemical property
Peng Ge,Chenyang Zhang,Hongshuai Hou,Buke Wu,Liang Zhou,Sijie Li,Tianjing Wu,Jiugang Hu,Liqiang Mai,Liqiang Mai,Xiaobo Ji +10 more
TL;DR: In this article, the in-depth understanding of the improved sodium-storage behavior with the advancing VI group anions is provided, which provides an effective strategy for the design of high-rate electrode materials for SIBs.
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