Electronic structure of copper-oxygen clusters in the high-Tc superconductor La2-xSrxCuO4.

摘要: We report a density-functional study of two copper-oxygen clusters (CuO{sub 6}{sup {minus}10} and Cu{sub 3}O{sub 16}{sup {minus}26}) that are present in La{sub 2{minus}{ital x}}Sr{sub {ital x}}CuO{sub 4}. All-electron, self-consistent, spin-polarized calculations performed by using the linear combination Gaussian orbitals method. Several charge states these considered order to effects doping. Results presented for spin densities total partial density states. These have local moments on Cu atoms. Our results indicate strongly covalent bonding between copper oxygen. Transition-state made electron-electron correlations charge-transfer transitions. The parameters model Hamiltonian determined. some nonlocal spin-density-functional CuO{sub 6} cluster self-interaction corrections. Both size moment exchange splitting increased use