Magnetic Properties in ${\rm Li}_{1-{\rm x}}{\rm A}_{\rm x}{\rm NbO}_{3}$ (${\rm A}={\rm Ca}$, Sr, and Ba) and ${\rm LiNbO}_{3-{\rm y}}{\rm M}_{\rm y}$ (${\rm M}={\rm F}$, Cl, and Br) From First-Principles Study

Based on first-principles study, the magnetic properties of the substitution for Li by A ( A=Ca, Sr, and Ba) and for O by M ( M=F, Cl, and Br) in LiNbO
₃
have been investigated. These substitutions in LiNbO
₃
could bring about the magnetic moments, which mainly arise from the
s
orbital of Nb atoms surrounding the doping element. The magnetism induced by the substitutions in ferroelectric LiNbO
₃
provides one alternative route to fabricate the multiferroic materials.