A DFT investigation on magnetoelectric coupling in PbBO3 (B = V, Cr, Mn, Co, and Cu) materials: The influence on multiferroic properties

摘要: Abstract The multiferroism is a very intriguing property discovered more than seventy years ago and largely investigated mainly after 2003 due to strong magnetoelectric coupling observed in some materials. However, even this phenomenon has been known for so long, until now its origin at the molecular level not clarified many materials yet. Thus, work proposed systematic DFT study using PbBO3 (B = V, Cr, Mn, Co, Cu) materials, which show good potential as material multiferroic or spintronic devices. structural properties indicate that chemical modification on B magnetic sites big influence unit cell symmetry; addition, investigation of energetic stability indicates such are highly stable under room conditions high pressures. As well as, electronic all present metallic band gap half-metallic ferromagnetism. In terms property, theoretical results ferromagnetic ordering PbMnO3 PbCuO3, while PbVO3, PbCrO3, PbCoO3 antiferromagnetic with weak-ferromagnetism. both cases, resultant oriented along [1 1 1] direction. turn, presented ferroelectric anisotropic features pronounced x-direction. Once those tangents, possible because one perturbation immediate answer other property. fact cationic (magnetic property) was displaced from center octahedral site (ferroelectric