Ab Initio Study of Structural, Electronic, Magnetic and Magnetoelastic Properties of the Magnetoelectric h-YMnO3 Semiconductor

Structural, electronic and magnetic properties of the hexagonal magnetoelectric YMnO3 oxide in low symmetry were investigated using density functional theory calculations and the full-potential linearized augmented plane wave method implemented in the Wien2k code. The results showed that the internal atomic relaxation calculations are in good agreement with the experimental data. The obtained results from electronic band gap calculations using the Perdew–Burke–Ernzerhof generalized gradient approximation (GGA-PBE) reveal that the YMnO3 has a metallic character. However, the Tran–Blaha-modified Becke–Johnson (TB-mBJ) approach predicts a semiconductor type, as expected for YMnO3. The estimated band gaps are found to be close to 0.45 eV (ferromagnetic, FM) and 0.6 eV (anti-ferromagnetic, AFM). Moreover, calculations yielded a total magnetic moment of about 24 μB per unit cell. The magnetic moment carried by Mn atoms is revealed to be sensitive to the used approximation. Its value is equal to 3.3 μB and 3.5 μB for the GGA and GGA+mBJ approaches, respectively. Both values are in accordance with the experimental data.