Year: 2022
Author: Jeremy J. Jorgensen, John E. Christensen, Tyler J. Jarvis, Gus L. W. Hart
Communications in Computational Physics, Vol. 31 (2022), Iss. 2 : pp. 495–515
Abstract
Calculations of properties of materials require performing numerical integrals over the Brillouin zone (BZ). Integration points in density functional theory codes are uniformly spread over the BZ (despite integration error being concentrated in small regions of the BZ) and preserve symmetry to improve computational efficiency. Integration points over an irreducible Brillouin zone (IBZ), a rotationally distinct region of the BZ, do not have to preserve crystal symmetry for greater efficiency. This freedom allows the use of adaptive meshes with higher concentrations of points at locations of large error, resulting in improved algorithmic efficiency. We have created an algorithm for constructing an IBZ of any crystal structure in 2D and 3D. The algorithm uses convex hull and half-space representations for the BZ and IBZ to make many aspects of construction and symmetry reduction of the BZ trivial. The algorithm is simple, general, and available as open-source software.
You do not have full access to this article.
Already a Subscriber? Sign in as an individual or via your institution
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicp.OA-2021-0094
Communications in Computational Physics, Vol. 31 (2022), Iss. 2 : pp. 495–515
Published online: 2022-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 21
Keywords: Brillouin zone irreducible Brillouin zone.
Author Details
-
Automatic, high-order, and adaptive algorithms for Brillouin zone integration
Kaye, Jason | Beck, Sophie | Barnett, Alex | Van Muñoz, Lorenzo | Parcollet, OlivierSciPost Physics, Vol. 15 (2023), Iss. 2
https://doi.org/10.21468/SciPostPhys.15.2.062 [Citations: 0] -
Evaluation of Structural, Electronic, Optical and Mechanical Properties of Na-based Oxide‐Perovskites NaXO3 (X = Co, Be, Ba): A DFT study
Usman, Muhammad | Bibi, Nazia | Noreen, Shahzadi | Alqarni, Areej S. | Aziz, Asima | Rahman, Sara | Aziz, Zabina | Abbasi, Rabia AhmadMaterials Today Communications, Vol. 39 (2024), Iss. P.108908
https://doi.org/10.1016/j.mtcomm.2024.108908 [Citations: 3] -
Emerging topics in nanophononics and elastic, acoustic, and mechanical metamaterials: an overview
Krushynska, Anastasiia O. | Torrent, Daniel | Aragón, Alejandro M. | Ardito, Raffaele | Bilal, Osama R. | Bonello, Bernard | Bosia, Federico | Chen, Yi | Christensen, Johan | Colombi, Andrea | Cummer, Steven A. | Djafari-Rouhani, Bahram | Fraternali, Fernando | Galich, Pavel I. | Garcia, Pedro David | Groby, Jean-Philippe | Guenneau, Sebastien | Haberman, Michael R. | Hussein, Mahmoud I. | Janbaz, Shahram | Jiménez, Noé | Khelif, Abdelkrim | Laude, Vincent | Mirzaali, Mohammad J. | Packo, Pawel | Palermo, Antonio | Pennec, Yan | Picó, Rubén | López, María Rosendo | Rudykh, Stephan | Serra-Garcia, Marc | Sotomayor Torres, Clivia M. | Starkey, Timothy A. | Tournat, Vincent | Wright, Oliver B.Nanophotonics, Vol. 12 (2023), Iss. 4 P.659
https://doi.org/10.1515/nanoph-2022-0671 [Citations: 58] -
Nonequilibrium two-particle self-consistent approach
Simard, Olivier | Werner, PhilippPhysical Review B, Vol. 106 (2022), Iss. 24
https://doi.org/10.1103/PhysRevB.106.L241110 [Citations: 7] -
High-efficiency ultra-thin GaAs solar cells based on ITO/Ag/ITO transparent electrodes and photonic crystals
Zhu, Jun | Lin, Sunlong | Tang, JianPhysica Scripta, Vol. 99 (2024), Iss. 8 P.085505
https://doi.org/10.1088/1402-4896/ad5a47 [Citations: 0] -
AutoBZ.jl: Automatic, adaptive Brillouin zone integration using Wannier interpolation
Van Munoz, Lorenzo | Beck, Sophie | Kaye, JasonJournal of Open Source Software, Vol. 9 (2024), Iss. 102 P.7080
https://doi.org/10.21105/joss.07080 [Citations: 0]