Accurate and computationally efficient third-nearest-neighbor tight-binding model for large graphene fragments

Publication Type:
Journal Article
Citation:
Physical Review B - Condensed Matter and Materials Physics, 2010, 81 (19)
Issue Date:
2010-05-26
Metrics:
Full metadata record
Files in This Item:
Filename Description Size
Thumbnail2013005053OK.pdf555.93 kB
Adobe PDF
Owing to the large sizes involved, most calculations of the electronic properties of graphene and its fragments involve empirical tight-binding models restricted to nearest-neighbor interactions only. Such approaches fail to predict key electronic and magnetic properties, however, and rely on assumed geometries. While alternative approaches based on density-functional theory are much more successful in predicting properties, they are often computationally prohibitive to apply. We introduce a simple third-nearest-neighbor π -only tight-binding approach that maintains the computational efficiency of the empirical method while achieving the accuracy of the density-functional methods to which it is parametrized. It yields both nuclear geometries and electronic structures of graphene fragments, providing an efficient and accurate replacement for traditional tight-binding models of graphene. © 2010 The American Physical Society.
Please use this identifier to cite or link to this item: