Academic Journal
A Deterministic Method to Construct a Common Supercell Between Two Similar Crystalline Surfaces.
| Τίτλος: | A Deterministic Method to Construct a Common Supercell Between Two Similar Crystalline Surfaces. |
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| Συγγραφείς: | Lee, Weon‐Gyu, Lee, Jung‐Hoon |
| Πηγή: | Small Methods; Dec2024, Vol. 8 Issue 12, p1-10, 10p |
| Θεματικοί όροι: | Time complexity, Deterministic algorithms, Density functional theory, Bivectors, Heterostructures |
| Περίληψη: | Here, a deterministic algorithm is proposed, that is capable of constructing a common supercell between two similar crystalline surfaces without scanning all possible cases. Using the complex plane, the 2D lattice is defined as the 2D complex vector. Then, the relationship between two surfaces becomes the eigenvector–eigenvalue relation where an operator corresponds to a transformation matrix. It is shown that this transformation matrix can be directly determined from the lattice parameters and rotation angle of the two given crystalline surfaces with O(log Nmax) time complexity, where Nmax is the maximum index of repetition matrix elements. This process is much faster than the conventional brute force approach (O(Nmax4)$O(N_{\mathrm{max}}^4)$). By implementing the method in Python code, experimental 2D heterostructures and their moiré patterns and additionally find new moiré patterns that have not yet been reported are successfully generated. According to the density functional theory (DFT) calculations, some of the new moiré patterns are expected to be as stable as experimentally‐observed moiré patterns. Taken together, it is believed that the method can be widely applied as a useful tool for designing new heterostructures with interesting properties. [ABSTRACT FROM AUTHOR] |
| Copyright of Small Methods is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Βάση Δεδομένων: | Biomedical Index |
| FullText | Links: – Type: other Text: Availability: 0 |
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| Header | DbId: edm DbLabel: Biomedical Index An: 181921072 RelevancyScore: 974 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 973.598693847656 |
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| Items | – Name: Title Label: Title Group: Ti Data: A Deterministic Method to Construct a Common Supercell Between Two Similar Crystalline Surfaces. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Lee%2C+Weon‐Gyu%22">Lee, Weon‐Gyu</searchLink><br /><searchLink fieldCode="AR" term="%22Lee%2C+Jung‐Hoon%22">Lee, Jung‐Hoon</searchLink> – Name: TitleSource Label: Source Group: Src Data: Small Methods; Dec2024, Vol. 8 Issue 12, p1-10, 10p – Name: Subject Label: Subject Terms Group: Su Data: <searchLink fieldCode="DE" term="%22Time+complexity%22">Time complexity</searchLink><br /><searchLink fieldCode="DE" term="%22Deterministic+algorithms%22">Deterministic algorithms</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Bivectors%22">Bivectors</searchLink><br /><searchLink fieldCode="DE" term="%22Heterostructures%22">Heterostructures</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Here, a deterministic algorithm is proposed, that is capable of constructing a common supercell between two similar crystalline surfaces without scanning all possible cases. Using the complex plane, the 2D lattice is defined as the 2D complex vector. Then, the relationship between two surfaces becomes the eigenvector–eigenvalue relation where an operator corresponds to a transformation matrix. It is shown that this transformation matrix can be directly determined from the lattice parameters and rotation angle of the two given crystalline surfaces with O(log Nmax) time complexity, where Nmax is the maximum index of repetition matrix elements. This process is much faster than the conventional brute force approach (O(Nmax4)$O(N_{\mathrm{max}}^4)$). By implementing the method in Python code, experimental 2D heterostructures and their moiré patterns and additionally find new moiré patterns that have not yet been reported are successfully generated. According to the density functional theory (DFT) calculations, some of the new moiré patterns are expected to be as stable as experimentally‐observed moiré patterns. Taken together, it is believed that the method can be widely applied as a useful tool for designing new heterostructures with interesting properties. [ABSTRACT FROM AUTHOR] – Name: Abstract Label: Group: Ab Data: <i>Copyright of Small Methods is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1002/smtd.202400579 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 10 StartPage: 1 Subjects: – SubjectFull: Time complexity Type: general – SubjectFull: Deterministic algorithms Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Bivectors Type: general – SubjectFull: Heterostructures Type: general Titles: – TitleFull: A Deterministic Method to Construct a Common Supercell Between Two Similar Crystalline Surfaces. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Lee, Weon‐Gyu – PersonEntity: Name: NameFull: Lee, Jung‐Hoon IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 12 Text: Dec2024 Type: published Y: 2024 Identifiers: – Type: issn-print Value: 23669608 Numbering: – Type: volume Value: 8 – Type: issue Value: 12 Titles: – TitleFull: Small Methods Type: main |
| ResultId | 1 |