Tuning the charge-transfer energy in hole-doped cuprates
Abstract
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.
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