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

Using the full-potential linearized augmented-plane-wave method based on density functional theory, we investigate the electronic structure and magnetism of multiferroic PrMn2O5. 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 mu(B) per unit cell. These properties may be useful for semiconductor spintronics and other applications. (C) 2014 Elsevier B.V. All rights reserved.