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CellMatch: combining two unit cells into a common supercell with minimal strain

Lazić, Predrag (2015) CellMatch: combining two unit cells into a common supercell with minimal strain. Computer Physics Communications, 197 . p. 324. ISSN 0010-4655

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Recent emergence of 2D materials (the so called van der Waals materials), of which graphene is the most famous one, opens new routes in creation of novel materials by mere layer-by-layer combinations. Moreover, a growth of such materials is typically done on a substrate. In both cases structures appear that are periodical in the plane but the periodicity is very different from a simple 1x1 commensurate unit cells combinations which appears for materials with very similar values of lattice constants. Much more common is the case in which a new periodic cell is of a moire type - such as 10x10 over 9x9 in case of graphene on Ir(111). Once the shape of the common supercell for 2 different 2D materials, or a material and the surface is found - it is easy to do a computational treatment with appropriate method for electronic structure - such as density functional theory, tight binding or some other. The purpose of the CellMatch code is to generate such common super cell given the two unit cells of selected materials. The CellMatch code searches within given combinatorial space and sorts results by the strain imposed on one of the components, while the other component experiences zero strain.

Item Type: Article
Uncontrolled Keywords: Electronic structure; Density functional theory; Van der Waals materials; commensurate structures; moire patterns; epitaxial growth
Subjects: NATURAL SCIENCES > Physics > Condensed Matter Physics
Divisions: Theoretical Physics Division
Depositing User: Predrag Lazić
Date Deposited: 27 Oct 2015 16:44
DOI: 10.1016/j.cpc.2015.08.038

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