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Journal of Superconductivity and Novel Magnetism

, Volume 31, Issue 10, pp 3097–3104 | Cite as

Effect of Core Electrons in Defining the Total Energy, Correlation Energy, and Binding Energy of Graphene, Graphite, and Diamond: a First-Principles Study

  • Salih Akbudak
  • M. Recai Ellialtıoğlu
Original Paper
  • 324 Downloads

Abstract

Effects of core electrons on total energy, correlation energy, and binding energy of graphene, graphite, and diamond have been investigated along with density functional theory (DFT) calculations at the PBE level of theory using all electron and frozen-core calculations. For these calculations, correlation-consistent basis sets cc-pVXZ and cc-pCVXZ have been used where X is the cardinal number that represents the maximum angular momentum number in the basis set. By taking the difference between all electron and frozen-core calculations, core-electron binding energy contribution for each basis set has been obtained. It has been shown that to reduce the effects of core electrons, large basis sets should be used.

Keywords

Graphene Correlation-consistent basis sets Graphite Diamond 

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of PhysicsAdiyaman UniversityAdiyamanTurkey
  2. 2.Department of Physics EngineeringHacettepe UniversityAnkaraTurkey

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