Non-collinear spin density functional theory calculations were employed to study structural, magnetic, and electronic properties of the hexagonal LuMnO 3 compound in its ferroelectric phase. For that purpose, it was utilized full-potential linearized augmented plane wave plus local orbitals method, for the first time. The exchange and correlation effects were treated in the frame of the local spin density approximation (LSDA) including effective Hubbard (U eff ) correction. The principal objective of the work was to determine three properties of the LuMnO 3 ground state: (1) the crystallographic space group (P6 3 cm or P6 3 ), (2) the non-collinear magnetic configuration of the Mn spin moments (Γ 1 , Γ 2 , Γ 3 , Γ 4 , Γ 1 + Γ 2 or Γ 3 + Γ 4 ), and (3) the electronic structure. The results reveal that the P6 3 cm structure with the Γ 3 + Γ

中文翻译：

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六方LuMnO 3多铁性基态的结构，磁性和电子性质

使用非共线自旋密度泛函理论计算来研究六方LuMnO 3化合物在铁电相中的结构，磁性和电子性质。为此，它是首次利用全势线性化增强平面波加局部轨道方法。在局部自旋密度近似（LSDA）框架中处理了交换和相关效应，包括有效的Hubbard（U eff）校正。这项工作的主要目的是确定LuMnO 3基态的三个特性：（1）晶体空间群（P6 3 cm或P6 3），（2）Mn自旋矩（Γ）的非共线磁性构型1，Γ2，Γ3，Γ4，Γ1 +Γ2或Γ3 +Γ4），以及（3）电子结构。结果表明，具有Γ3 +Γ的P6 3 cm结构