论文标题
探索适合理解$α$ - 铁的电子和磁性特性的理论方法
Exploring the suitable theoretical approach for understanding the electronic and magnetic properties of $α$-Iron
论文作者
论文摘要
我们提出了一项使用DFT和各种DFT（DFT+$ U $，$ G_0W_0 $，DFT+DMFT）的比较电子结构研究，用于铁磁铁（Fe），以找到描述相关磁系统的光谱特性的更好方法。 $ U $（$ W $）的计算值为$ \ sim $ 5.4（$ \ sim $ 0.8）ev。所有方法的计算光谱都在与峰位置的实验光谱（ES）提供了良好的一致性。但是，仅在DFT+DMFT中找到正确的线形状，并正确估计不一致的状态，这取决于$ J $和本地库仑相互作用的形式。使用DFT+DMFT的降低磁化的估计与实验数据相吻合。还探索了FE的顺磁电子结构的见解。这项工作表明，即使对于简单相关的磁性金属，我们也需要DFT+DMFT方法来精确地重现ES。
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic system. The computed value of $U$ ($W$) is $\sim$5.4 ($\sim$0.8) eV. The calculated spectra of all methods are providing good agreement with experimental spectra (ES) for peaks' positions. But, the proper line shape is only found from DFT+DMFT with correct estimation of incoherent states, which depends on $J$ and form of local Coulomb interactions. The estimation of reduced magnetization as function of reduced temperature using DFT+DMFT shows good agreement with the experimental data. The insight of paramagnetic electronic structure of Fe is also explored. This work suggests that even for simple correlated magnetic metal, we need DFT+DMFT method to reproduce the ES with great accuracy.
