SPIN UNRESTRICTED ELECTRONIC STRUCTURE CALCULATIONS OF 4d TRANSTION METAL DOPANTS IN InP

摘要

We report a fully self-consistent spin unrestricted electronic structure calculation (DV Xα method) of the 4d transition metal elements substituted at the In site. The dopants (Y though Rh) are found to be donors with a charge distribution consistent with the Pauli electronegativity considerations. For Y, an empty level close to the conduction band edge is identified. The impurity d states have an overall general trend to move towards the valence band. The magnetic moments increase with atomic number and then decreases as expected by systematic filling of the 4d shell in the atomic configuration.