Generation of almost rectangular, square, and hexagonal two-dimensional supercells
This 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 usef...
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2024-12-01
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| Series: | Science and Technology of Advanced Materials: Methods |
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| Online Access: | https://www.tandfonline.com/doi/10.1080/27660400.2023.2300254 |
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| author | Yoyo Hinuma |
| author_facet | Yoyo Hinuma |
| author_sort | Yoyo Hinuma |
| collection | DOAJ |
| description | This 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. |
| format | Article |
| id | doaj-art-29adec8e341e4515b2e7d411ace1659b |
| institution | OA Journals |
| issn | 2766-0400 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Science and Technology of Advanced Materials: Methods |
| spelling | doaj-art-29adec8e341e4515b2e7d411ace1659b2025-08-20T01:55:11ZengTaylor & Francis GroupScience and Technology of Advanced Materials: Methods2766-04002024-12-014110.1080/27660400.2023.2300254Generation of almost rectangular, square, and hexagonal two-dimensional supercellsYoyo Hinuma0Department of Energy and Environment, National Institute of Advanced Industrial Science and Technology (AIST), Osaka, JapanThis 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.https://www.tandfonline.com/doi/10.1080/27660400.2023.23002542D supercellalmost rectangularalmost squarealmost hexagonalbasis vectorsalgorithm |
| spellingShingle | Yoyo Hinuma Generation of almost rectangular, square, and hexagonal two-dimensional supercells Science and Technology of Advanced Materials: Methods 2D supercell almost rectangular almost square almost hexagonal basis vectors algorithm |
| title | Generation of almost rectangular, square, and hexagonal two-dimensional supercells |
| title_full | Generation of almost rectangular, square, and hexagonal two-dimensional supercells |
| title_fullStr | Generation of almost rectangular, square, and hexagonal two-dimensional supercells |
| title_full_unstemmed | Generation of almost rectangular, square, and hexagonal two-dimensional supercells |
| title_short | Generation of almost rectangular, square, and hexagonal two-dimensional supercells |
| title_sort | generation of almost rectangular square and hexagonal two dimensional supercells |
| topic | 2D supercell almost rectangular almost square almost hexagonal basis vectors algorithm |
| url | https://www.tandfonline.com/doi/10.1080/27660400.2023.2300254 |
| work_keys_str_mv | AT yoyohinuma generationofalmostrectangularsquareandhexagonaltwodimensionalsupercells |