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.

利用密度泛函理论计算和在Wien2k代码中实现的全势线性化增强平面波方法，研究了低对称六角形磁电YMnO ₃氧化物的结构，电子和磁性。结果表明，内部原子弛豫计算与实验数据吻合良好。使用Perdew-Burke-Ernzerhof广义梯度近似（GGA-PBE）通过电子带隙计算获得的结果表明，YMnO ₃具有金属特性。但是，Tran–Blaha改良的Becke–Johnson（TB-mBJ）方法可以预测半导体类型，这与YMnO _3的预期相同。发现估计的带隙接近0.45 eV（铁磁FM）和0.6 eV（反铁磁AFM）。此外，计算得出每单位晶胞的总磁矩约为24μB。Mn原子携带的磁矩对所使用的近似值很敏感。对于GGA和GGA + mBJ方法，其值分别等于3.3μB和3.5μB。这两个值均与实验数据一致。