Study on the Mn(III)-O-Fe(III) super-exchange interaction in PrBaMnFeO6-delta with delta=0.5

M. ROMERO; R. FACCIO; H. PARDO; J. MARTÍNEZ; Á. MOMBRÚ

Montevideo

Workshop; V Workshop on novel methods for electronic structure calculations; 2013

Facultad de Química - Universidad de la República

There are few reports studying the Fe3+-O-Mn3+ superexchange interactions in Fe-doped magnetites which is considered to be ante-ferromagnetic (AFM) according to the theory of Kanamori-Goodenough-Andreson. Studies of LnMn0.5Fe0.5O3 compounds showed a crystal strtucture best fitted for Fbnm space group in a spin-glass phase indicating that Mn3+-O-Fe3+ superexchange is mostrly antiferromagnetic. In order to study Fe3+-O-Mn3+ superexchange interactions where are intending to synthesized LnAMnFeO6-delta type manganites and evaluate the optimization of Fe3+-O-Mn3+ angle due to A-site doping with A=Ba with the simultaneously effect of oxygen vacancies generated because of A-site doping.