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

Abstract

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 <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> have been investigated. These substitutions in LiNbO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> could bring about the magnetic moments, which mainly arise from the <i xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">s</i> orbital of Nb atoms surrounding the doping element. The magnetism induced by the substitutions in ferroelectric LiNbO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> provides one alternative route to fabricate the multiferroic materials.