The effects of Pr at R and Ba sites on the electronic structure of Rba_2Cu_3O_7

摘要

Based on the full potential linearized augmented plane wave method within LSDA and LSDA+U approximations the electronic band structures of Yba_2Cu_3O_7 (Y123), PrBa_2Cu_3O_7 (Pr123) and Pr(BaPr)Cu_3O_7 (Pr_(Ba)) systems were calculated. Qualitative similarity between the band structures of Y123 and Prl23 systems shows that Prl23 must have similar electronic behaviors to Y123; both should be metal and become superconductor. The Pr_(Ba) mis-substitution reduces metallic (superconducting) character of perfect Pr123 samples and can be responsible for suppression of metallic and superconducting characters of Pr123 samples.