Ab Initio Study of Structural, Electronic, Magnetic and Magnetoelastic Properties of the Magnetoelectric h -YMnO 3 Semiconductor

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