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GGA and GGAU calculations of the ground state of SrMnO_3

机译：SrMnO_3基态的GGA和GGAU计算

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A very recent experimental report suggests the ground state of SrMnO _3 is orthorhombic with space group C222_1. I perform spin-polarized generalized gradient approximation (GGA) calculations with/without on-site Coulomb interaction included (GGAU) for this ground state of SrMnO_3. In contrast to the latest theoretical report of cubic and hexagonal SrMnO_3 where GGA method is considered to be able to reproduce the insulating behavior of SrMnO_3, I find that for the orthorhombic SrMnO_3, GGA method is not enough to reproduce its insulating behavior. When the on-site Coulomb interaction is included by means of GGAU, the insulating character is recovered. The results show that correlation interaction plays an important role in the ground state of SrMnO_3.
机译：最近的一项实验报告表明，SrMnO _3的基态是正交晶体，空间群为C222_1。我对该SrMnO_3的基态进行了带/不带库仑相互作用（GGAU）的自旋极化广义梯度近似（GGA）计算。与立方和六方SrMnO_3的最新理论报告相反，后者认为GGA方法能够再现SrMnO_3的绝缘行为，我发现对于正交SrMnO_3，GGA方法不足以再现其绝缘行为。当通过GGAU包括现场库仑相互作用时，绝缘特性得以恢复。结果表明，相关相互作用在SrMnO_3的基态中起重要作用。

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