First-principles investigation of the electronic structure and magnetic properties of multiferroic PrMn2O5

Abstract Using the full-potential linearized augmented-plane-wave method based on density functional theory, we investigate the electronic structure and magnetism of multiferroic PrMn 2 O 5 . The relative stability calculations reveal that the ground state is antiferromagnetic and the ferrimagnetic state is a metastable state. Its energy band structure indicates that this compound is a semiconductor in the ground state. However, in the ferrimagnetic state, the compound shows interesting half-metallic character with a total magnetic moment of 3.0 μ B per unit cell. These properties may be useful for semiconductor spintronics and other applications.