论文标题
Ab-initio研究CE的电子结构和磁性$ _2 $ fe $ _ {17} $
Ab-initio study of the electronic structure and magnetic properties of Ce$_2$Fe$_{17}$
论文作者
论文摘要
CE $ _2 $ fe $ _ {17} $金属间化合物已被深入研究了几十年。在实验上报告了其低温状态，可以由不同作者作为铁磁或抗铁磁磁性，测得的有序温度在一百个开尔文内。现有的理论调查高估了CE的实验总磁矩$ _2 $ _2 $ fe $ _ {17} $降至20-40％，并预测了铁磁基态。通过第一原则电子结构的计算，我们表明CE的总磁矩$ _2 $ _2 $ fe $ _ {17} $可以在局部密度近似内复制，而基于广义梯度近似失败的功能。证明原子旋转动力学模拟可捕获CE $ _2 $ _2 $ fe $ _ {17} $的变化，并与某些实验研究中出现的报告的螺旋结构紧密复制。
The Ce$_2$Fe$_{17}$ intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering temperature ranging within a hundred Kelvin. The existing theoretical investigations overestimate the experimental total magnetic moment of Ce$_2$Fe$_{17}$ by 20-40 % and predict a ferromagnetic ground state. By means of first-principle electronic structure calculations, we show that the total magnetic moment of Ce$_2$Fe$_{17}$ can be reproduced within the Local Density Approximation while functionals based on the Generalized Gradient Approximation fail. Atomistic spin dynamics simulations are shown to capture the change in the magnetic state of Ce$_2$Fe$_{17}$ with temperature, and closely replicate the reported helical structure that appears in some of the experimental investigations.
