Methodical Aspects in Computation of Graphene Band Structure with an Account of σ-Core. Theoretical

Authors: Ю.А. Кругляк, Н.Е. Кругляк

Year: 2012

Issue: 13

Pages: 207-218

Abstract

Theoretical basis to compute graphene band structure and density of states in the simplest π–electronic approximation with derivation of the Dirac – Weyl equantions are given including results with an account for π–π–overlap and neighbours up to 3rd order. The necessity of accounting for graphene σ-core is stated. DFT/LDA, GGA and EHT-SCF approaches are shortly described. Corresponding computational observations including ab initio results are given in the next communication.

Tags: band structure; density of states; DFT; EHT-SCF; GGA; graphene; LDA; molecular electronics; nanophysics

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