3–0.5Pb(Fe0.5Nb0.5)O3 solid solution]]>

摘要

Magnetoelectric multiferroics are very promising materials because of their practical applications and fundamental interests. The most widely studied magnetoelectric oxides are ABO_3 perovskites. In the paper structural properties of BiFeO_3 and Pb(Fe_(0.5)Nb_(0.5) )O_3 solid solution are described. The material crys-tallizes in rhombohedral R3c crystal structure which parameters are presented. Mossbauer spectroscopy was used to study local changes in an iron environment due to Fe/Nb substitution and hyperfine interac-tion parameters of different local surroundings of iron atoms are presented. The random distribution of B-site sublattice cations was confirmed. Ab initio calculations of the studied solid solution were conducted and theoretical crystal structure parameters were compared with the experimental data. The theoret-ical magnetic and electric properties are discussed. The local iron magnetic moments were estimated and their dependence on the local surrounding changes is shown. The calculated electrons densities and Bader's topological analysis were used to describe chemical bonding properties.