Tuning the charge-transfer energy in hole-doped cuprates

TL;DR

This paper explores how chemical substitution and strain can be used to tune the charge-transfer energy in hole-doped cuprates, providing insights into structural and electronic properties of sulfur-substituted compounds.

Contribution

It offers a theoretical characterization of sulfur substitution effects and evaluates synthesis pathways for new cuprate materials.

Findings

Charge-transfer energy can be broadly tuned via substitution and strain.

Structural and electronic properties of R2CuO2S2 compounds are characterized.

Enthalpies of formation for synthesis pathways are determined.

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 $R_2$CuO$_2$S$_2$, constructed by sulfur replacement of the apical oxygens and rare earth substitutions in the parent cuprate La$_2$CuO$_4$. Additionally, the enthalpies of formation for possible synthesis pathways are determined.