Structural and Electronic Properties of Hexagonal Y1−xEuxMnO3

Abstract

Magnetoelectric materials attract interest due to coupling between the magnetic and dipol moments, which provides additional degrees of freedom in magnetoelectric device design and nanotechnological applications. Despite intensive theoretical and experimental studies already carried out in magnetoelectric materials, some issues deserve more attention, specifically their structural and electronic properties. Here, density functional theory (DFT) was used to investigate the structural and electronic properties of hexagonal Y1-xEuxMnO3 (x = 0.0, 0.1 and 0.2) compounds. Our approach is based on the local spin density approximation (LSDA+U). The magnetic moment carried out by Mn atoms is very sensitive to the LSDA+U. We obtain the lattice parameters that compare well with experimental X-ray measurements, showing a difference between calculated values and experiment less than 2%. The calculated PDOS shows important contributions from the rare earth and the oxygen atoms in these systems, in which main contributions comes from the manganese atom. In addition, the electronic partial density of states (PDOS) shows a dominant contribution from the Mn and rare earth atoms near the Fermi level.