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 $R_2$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.

5 pages, 5 figures

References in corpus (6)

• Half-Heusler semiconductors as piezoelectrics
• Two-Orbital Model Explains the Higher Transition Temperature of the Single-Layer Hg-Cuprate Superconductor Compared to That of the La-Cuprate Superconductor
• Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy
• Origin of the material dependence of $T_c$ in the single-layered cuprates
• Combined density-functional and dynamical cluster quantum Monte Carlo calculations for three-band Hubbard models for hole-doped cuprate superconductors
• Computationally-Driven Experimental Discovery of the CeIr${}_4$In Compound

Cited by in corpus (6)

• On the Electron Pairing Mechanism of Copper-Oxide High Temperature Superconductivity
• Relationship between the parent charge transfer gap and maximum transition temperature in cuprates
• Correlated materials design: prospects and challenges
• Metal-insulator transition in the ground-state of the three-band Hubbard model at half-filling
• Combined computational and experimental investigation of the La-Cu-S-O quaternary system
• Identifying materials with charge-spin physics using charge-spin susceptibility computed from first principles