论文标题
二维Fe $ _ {n} $ gete $ _ {2} $（n = 3，4，5）中电子相关的效果
Unraveling effects of electron correlation in two-dimensional Fe$_{n}$GeTe$_{2}$ (n=3, 4, 5) by dynamical mean field theory
论文作者
论文摘要
fe $ _ {n} $ gete $ _ {2} $系统是新发现的二维Van-Waals材料，在室温下表现出磁性。属于fe $ _ {n} $ gete $ _ {2} $类的子系统是特殊的，因为它们显示了与站点相关的磁性行为。我们专注于对磁性属性和电子相关效应的关键评估，以fe $ _ {n} $ gete $ _ {2} $（$ n $ = 3，4，5）（fgt）执行第一原理计算的系统。已经使用了三种不同的AB-INITIO方法，即i）标准密度函数理论（DFT），ii）结合静态电子相关（DFT+U）和III）包含动态电子相关效应（DFT+DMFT）。我们的结果表明，DFT+DMFT是正确重现磁相互作用和实验观察到的过渡温度的最准确的技术。从DFT+U获得的结构参数，磁矩和交换相互作用的不准确值使得该方法不适合FGT家族。正确确定此类材料的磁性特性很重要，因为它们是在室温下进行旋转运输和自旋应用的候选者。
The Fe$_{n}$GeTe$_{2}$ systems are newly discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe$_{n}$GeTe$_{2}$ class are special because they show site-dependent magnetic behavior. We focus on the critical evaluation of magnetic properties and electron correlation effects in Fe$_{n}$GeTe$_{2}$ ($n$= 3, 4, 5) (FGT) systems performing first-principles calculations. Three different ab-initio approaches have been used, viz., i) standard density functional theory (DFT), ii) incorporating static electron correlation (DFT+U) and iii) inclusion of dynamic electron correlation effect (DFT+DMFT). Our results show that DFT+DMFT is the most accurate technique to correctly reproduce the magnetic interactions and experimentally observed transition temperatures. The inaccurate values of structural parameters, magnetic moments and exchange interactions obtained from DFT+U make this method inapplicable for the FGT family. Correct determination of magnetic properties for this class of materials is important since they are promising candidates for spin transport and spintronic applications at room temperature.
