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

作者：Wohlthat Soeren^*; Reimers Jeffrey R; Hush Noel S

来源：Physical Review B, 2010, 81(19): 195125.

DOI：10.1103/PhysRevB.81.195125

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 pi-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.

• 出版日期2010-5-15