Tuning the charge-transfer energy in hole-doped cuprates

Chuck Hou Yee, Gabriel Kotliar

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


Chemical substitution, combined with strain, allows the charge-transfer energy in hole-doped cuprates to be broadly tuned. We theoretically characterize the structural and electronic properties of the family of compounds R2CuO2S2, constructed by sulfur replacement of the apical oxygens and rare-earth substitutions in the parent cuprate La2CuO4. Additionally, the enthalpies of formation for possible synthesis pathways are determined.

Original languageEnglish (US)
Article number094517
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number9
StatePublished - Mar 24 2014

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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