ELECTRONIC-STRUCTURE CALCULATIONS FOR YBA2CU3O7 BY THE SELF-CONSISTENT CRYSTALLINE ORBITAL METHOD

Results are given of electronic structure simulation for YBa2Cu3O7 calculated by the crystalline orbital method. The standard scheme of self-consistency for charges and configurations is employed. Multiexponential representation for at least Cu3d-O2p atomic orbitals with accounting for correct electronic configuration of the atoms entering the system are shown to be used for adequate simulation. A new modified scheme of self-consistency for this type of materials is proposed.