APW Band Structure of Cubic BaPb_<1-x>Bi_xO_3

概要

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The self-consistent APW band calculations for the materials of the ideal perovskitestructure, BaPb0, and Basic., and the Nail type super-cell structure BaPb..,Bi..,0,have been done using the local density approximation. In both BaPbO, and Basic,the bonding-antibonding splitting of the (Pb, Bi) 6s and 0 2p states makes a pair ofwide bands of about 15 eV width. At the center of these s-p bands, there are non-bonding 0 2p bands with about 4 eV width. The character of these bands is substantially different from the previously reported results of LAPW method. InBaPb..,Bi..,O, due to the potential difference between Pb and Bi sites, each bondingand antibonding s-p band splits into two subbands but the split antibonding bandsoverlap each other slightly. This result refuses the possibility of the gap formation inthe Bi-rich alloys due to the charge density wave because the ordered BaPb...Bi..,0.offers the upper limit of the charge density in the present system. Then the origin ofthe insulator property is considered on the standpoint of the spin density wave formalion on Bi sites.
社団法人日本物理学会の論文
1987-04-15