Role of Nd and Gd Dopants on Multiferroic Behavior of BiFe03 — A First-Principle Study

Аннотация

On the basis of varying band gap values, it has been concluded that the leakage current might have decreased with increasing dopant concentration. It has been concluded from the charge density studies that stereo chemically active 6S2 lone-pair electrons are present at Bi sites and they might be responsible for the displacements of Bi atoms from the centrosymmetric to the non-centrosymmetric structure position leading to the exhibition of ferroelectricity.