Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
Reads0
Chats0
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
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
Georg Kresse,Juergen Hafner +1 more
TL;DR: In this paper, the authors proposed a pseudowave function inside the cut-off radius with the concept of ultrasoft pseudopotentials introduced by Vanderbilt optimal compromise between transferability and plane-wave convergence.
Journal ArticleDOI
Why Are There so Few Magnetic Ferroelectrics
TL;DR: In this paper, the fundamental physics behind the scarcity of ferromagnetic ferroelectric coexistence was explored and the properties of known magnetically ordered ferro-electric materials were examined.
Book
Electronic Structure: Basic Theory and Practical Methods
TL;DR: In this paper, the Kohn-Sham ansatz is used to solve the problem of determining the electronic structure of atoms, and the three basic methods for determining electronic structure are presented.
Phosphorene: An Unexplored 2D Semiconductor with a High Hole
TL;DR: The found phosphorene to be stable and to have an inherent, direct, and appreciable band gap, which depends on the number of layers and the in-layer strain, and is significantly larger than the bulk value of 0.31-0.36 eV.
Journal ArticleDOI
wannier90: A tool for obtaining maximally-localised Wannier functions ✩
Arash A. Mostofi,Jonathan R. Yates,Jonathan R. Yates,Young-Su Lee,Ivo Souza,Ivo Souza,David Vanderbilt,Nicola Marzari +7 more
TL;DR: Wannier90 is a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands, and is able to output MLWF for visualisation and other post-processing purposes.
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