Generation of almost rectangular, square, and hexagonal two-dimensional supercells

Generation of almost rectangular, square, and hexagonal two-dimensional supercells

ABSTRACTThis study outlines procedures to make 2D supercells, of arbitrary crystals and orientations, with a given size and are almost commensurate with rectanglar, square, or hexagonal lattices. Quantitative measures on the commensurateness, or alikeness, are proposed. The outlined algorithms would...

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Bibliographic Details
Published in:Science and technology of advanced materials. Methods Vol. 4; no. 1
Main Author: Hinuma, Yoyo
Format: Journal Article
Language:English
Published: Taylor & Francis Group 31-12-2024
Subjects:
2D supercell
algorithm
almost hexagonal
almost rectangular
almost square
basis vectors
Online Access:Get full text
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Summary:ABSTRACTThis study outlines procedures to make 2D supercells, of arbitrary crystals and orientations, with a given size and are almost commensurate with rectanglar, square, or hexagonal lattices. Quantitative measures on the commensurateness, or alikeness, are proposed. The outlined algorithms would be useful in defect calculations, including desorption and absorption, and generation of approximate 2D coincidence site lattices for epitaxial interface models with small lattice mismatch.
ISSN:2766-0400
2766-0400
DOI:10.1080/27660400.2023.2300254