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 language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Mar 24 2014|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics