Abstract
A comparative study of structural, electronic and magnetic Ca2+, Sr2+ and Ba2+ A-site ion substitution of BiFeO3 with different Fe oxidation states was carried out. Calculation shows doped compounds favours energy stability in Fe oxidation states of 2+ and 4+ compared to 3+ charge. Electronic band gap makes significant changes with value of 1.32 eV, 1.36 eV and 1.31 eV for Ca, Sr and Ba doped respectively, compared to pure BiFeO3 of 1.41 eV. The net magnetization shows improvement with use of the dopant elements compared to pure BiFeO3. These changes indicate the role of the heterovalent dopant in BiFeO3.
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