In this paper we study the structural, the electronics and the magnetic properties of the perovskite YMnO₃. The ab-initio calculations of this compound were performed using the full potential linearized augmented plane wave form with total potential (FP-LAPW) method in the context of the density functional theory (DFT) implemented in the Wien2K code.

The potential for exchange and correlation has been addressed by the GGA approximation. The electronic properties show that the YMnO₃ perovskite material exhibits a metallic behavior when using the GGA approximation. The Monte Carlo simulations study showed that the YMnO₃ material undergoes a ferromagnetic to paramagnetic phase transition at critical temperature Tc = 145 K.

在本文中，我们研究了钙钛矿YMnO ₃的结构，电子学和磁性。在Wien2K代码中实现的密度泛函理论（DFT）的背景下，使用具有总电势的全势线性化增强平面波形和总电势（FP-LAPW）方法，对该化合物进行了从头算。

交换和关联的潜力已通过GGA近似解决。电子性能表明，当使用GGA近似法时，YMnO ₃钙钛矿材料表现出金属性能。蒙特卡洛模拟研究表明，YMnO ₃材料在临界温度Tc = 145 K时经历了铁磁到顺磁的相变。