The electronic and magnetic structures of LaRuO₃ has been attracted much attention. The remaining problem is to identify and understand the ground-state of LaRuO₃. To clarify the situation we chose the LaFeO₃ as a comparison and evaluated the ground-state properties by first-principles calculations. We found the LaRuO₃ was GdFeO₃-type Jahn-Teller distorted for the longer Ru-O bonds. The electronic structure calculations identified the LaRuO₃ was a G-type antiferromagnetic insulator. The low spin e_g⁰t_2g⁵ population and the RuO₆ octahedron distortion induced the LaRuO₃ orbital ordered which was found from the spin charge density. We also found the onsite Coulomb interactions U regulated the ground-state and the spin-orbital coupling persisted the orbital order. The simulations of magnetic properties suggested the LaRuO₃ was canted antiferromagnetic ordered with a lower Neel temperature of 90 K compared to the 802 K of LaFeO₃. The difference between LaFeO₃ and LaRuO₃ revealed that the 4d electrons in LaRuO₃ introduced an orbital freedom.

LaRuO ₃的电子和磁结构引起了广泛关注。剩下的问题是识别和理解 LaRuO _{3 的}基态。为了澄清这种情况，我们选择了 LaFeO ₃作为比较，并通过第一性原理计算评估了基态特性。我们发现 LaRuO ₃是 GdFeO ₃型 Jahn-Teller 扭曲了更长的 Ru-O 键。电子结构计算确定 LaRuO ₃是 G 型反铁磁绝缘体。低自旋 e _g ⁰ t _2g ⁵群体和 RuO ₆八面体畸变诱导了 LaRuO ₃从自旋电荷密度发现的轨道有序。我们还发现现场库仑相互作用 U 调节基态，自旋轨道耦合保持轨道顺序。磁特性的模拟表明，与 LaFeO ₃的 802 K 相比，LaRuO ₃是倾斜的反铁磁性有序的，具有 90 K 的较低尼尔温度。载LaFeO之间的差₃和LaRuO ₃显示，LaRuO四维电子₃引入轨道自由。