Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu 2O

Leah Y. Isseroff, Emily A. Carter

Research output: Contribution to journalArticle

68 Scopus citations

Abstract

We show that a "one-shot" GW approach (denoted G 0W 0) can accurately calculate the photoemission/inverse- photoemission properties of Cu 2O. As the results of any perturbative method are heavily dependent on the reference state, the appropriate reference Hamiltonian for G 0W 0 is identified by evaluating the performance of density-functional-theory-based input wave functions and eigenvalues generated with selected exchange-correlation functionals. It is shown that a reference Hamiltonian employing the hybrid Heyd-Scuseria-Ernzerhof functional used in conjunction with G 0W 0 produces an accurate photoemission/inverse-photoemission band gap and photoemission spectrum whose character is then further analyzed. The physical origin of why a hybrid functional is required for the zeroth-order wave function is discussed, giving insight into the unique electronic structure of Cu 2O in comparison to other transition-metal oxides.

Original languageEnglish (US)
Article number235142
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number23
DOIs
StatePublished - Jun 22 2012

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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