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

Published: 01-01-2015| Version 1 | DOI: 10.17632/drx9wzhn75.1
Predrag Lazic


Abstract 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 simple 1 × 1 commensurate unit cells combinations which appears for materials with very similar values of lattice con... Title of program: CellMatch Catalogue Id: AEYD_v1_0 Nature of problem Contracting a common supercell that fits the atoms of two unit cells with minimal strain. This is used as input for any total energy or electronic structure code. Versions of this program held in the CPC repository in Mendeley Data AEYD_v1_0; CellMatch; 10.1016/j.cpc.2015.08.038 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)