First-principles study of magnetic properties of the transition metal ion-doped methylamonium lead bromide

Abstract

Magnetic properties of 3[Formula: see text] transition metal ion-doped methaylamonium lead bromide (MAPbBr[Formula: see text] have been theoretically studied under the framework of density functional theory. All 3[Formula: see text] transition metal ions are doped at the Pb site of MAPbBr3. Some of the 3[Formula: see text] transition metal ions induced a significant amount of magnetic moment with stable ferromagnetic ordering. 3[Formula: see text] orbital electrons of the dopants are the main source of magnetism in all cases. Total density of state calculations has been performed to understand the magnetic behavior. Local magnetization density for stable ferromagnetic ordered state has been calculated to understand the local origin of the magnetic moment. Also, band structure and Bader charge analysis have been done for stable ferromagnetic ordered materials. Ferromagnetism along with semiconducting behavior makes it a viable material for spintronics applications.