Electronic Structure and Antiferromagnetism in La sub 2 CuO sub 4

摘要

Self-consistent spin-polarized energy bands have been calculated for tetragonal and orthorhombic La sub 2 CuO sub 4 . No stable antiferromagnetic order is found in either the stoichiometric compound or oxygen deficient La sub 2 CuO/sub 3.75/. Constraining the occupancy of Brillouin zone boundary states leads to a small antiferromagnetic moment in both systems which is rapidly quenched by Ba doping. 11 refs., 1 fig. (ERA citation 13:023734)