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

摘要

Based on first-principles study, the magnetic properties of the substitution for Li by A ( ${rm A}={rm Ca}$, Sr, and Ba) and for O by M ( ${rm M}={rm F}$, Cl, and Br) in ${rm LiNbO}_{3}$ have been investigated. These substitutions in ${rm LiNbO}_{3}$ 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 ${rm LiNbO}_{3}$ provides one alternative route to fabricate the multiferroic materials.