Structural properties of multiferroic 0.5BiFeO₃-0.5Pb(Fe_0.5Nb_0.5)O₃ solid solution

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• 作者：Agata Stoch^a ; ^{agata.stoch@gmail.com} ; Jan Maurin^b ; ^c ; Jan Kulawik^a ; Pawel Stoch^d
• 关键词：Multiferroics ; Perovskite ; Ab initio ; Crystal structure ; Hyperfine interactions
• 刊名：Journal of the European Ceramic Society
• 出版年：2017
• 出版时间：April 2017
• 年：2017
• 卷：37
• 期：4
• 页码：1467-1476
• 全文大小：2289 K
• 卷排序：37

文摘

Magnetoelectric multiferroics are very promising materials because of their practical applications and fundamental interests. The most widely studied magnetoelectric oxides are ABO3 perovskites. In the paper structural properties of BiFeO3 and Pb(Fe0.5Nb0.5)O3 solid solution are described. The material crystallizes in rhombohedral R3c crystal structure which parameters are presented. Mössbauer spectroscopy was used to study local changes in an iron environment due to Fe/Nb substitution and hyperfine interaction 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 theoretical 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.