论文标题
v $ _2 $ c基于锂电池：磁相和哈伯德相互作用的影响
V$_2$C-based lithium batteries: The influence of magnetic phase and Hubbard interaction
论文作者
论文摘要
MXENES是二维材料的家族，由于其高能力，可在锂电池中用作电极。为此，有必要评估不同锂浓度等锂吸附能和开路电压的大小。在本文中，我们通过第一原则计算显示，在V $ _2 $ C单层中，我们必须考虑属于钒的电子之间的高相关性，以获得这些数量的正确结果。我们包括采用线性响应方法获得的哈伯德耦合参数的相关性。我们发现该系统是抗磁磁性的，并且研究的数量取决于所考虑的磁相。间接地，实验结果可以验证理论哈伯德参数的理论值。
MXenes are a family of two-dimensional materials that could be attractive for use as electrodes in lithium batteries due to their high specific capacity. For this purpose, it is necessary to evaluate magnitudes such as the lithium adsorption energy and the magnitude of the open-circuit voltage for different lithium concentrations. In this paper, we show through first principles calculations that in a V$_2$C monolayer we must consider the high correlation between the electrons belonging to vanadium to obtain correct results of these quantities. We include this correlation employing the Hubbard coupling parameter obtained by a linear response method. We found that the system is antiferromagnetic and that the quantities studied depend on the magnetic phase considered. Indirectly, experimental results could validate the theoretical value of the theoretical Hubbard parameter.
