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


AKBUDAK S., ELLİALTIOĞLU M. R.

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, cilt.31, ss.3097-3104, 2018 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 31 Konu: 10
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1007/s10948-018-4577-z
  • Dergi Adı: JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
  • Sayfa Sayıları: ss.3097-3104

Özet

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.