最近研究发现前过渡金属碳化物或氮化物可以形成稳定的、表面被O、F、OH覆盖的二维结构，称为MXene。其在电子器件、催化、锂电池阳极材料等领域具有重要的应用前景。在各种MXene结构中，研究表明Crn+1CnT2结构中Cr原子具有较强磁矩，是一类有潜力的二维磁性材料。本项目将利用第一性原理方法研究Crn+1CnT2 (n=1、2、3；T=O、OH、F)的铁磁与各种反铁磁结构，寻找能量基态，并分析其电子特征与磁性。进而研究C原子层数(n)、表面吸附物(T)、以及弹性形变对其电子结构与磁性的影响。本项目将有利于深化人们对Crn+1CnT2电子结构与磁性的认识，调整Crn+1CnT2的电子结构与原子磁矩，促进其在磁性器件、自旋电子学、催化、传感器等领域的应用研究。

Recent researches show that early transition metal carbides and nitrides can form stable two-dimensional structures terminated by O, F, and OH, so called MXene. They are significant materials in electronics, catalysis, and anode materials for Li ion batteries. Among MXenes, some researches show that Crn+1CnT2 is a kind of promising two-dimensional magnetic material with relative high magnetic moment of Cr atoms. In this project, by using the first principles, we will investigate the ground states, electronic structures, and magnetic properties of Crn+1CnT2(n=1, 2, and 3; T=O, OH, and F). Next, we will analysis the effects of the number of C layers (n), surface adsorptions (T), and elastic deformation on electronic structures and magnetic properties. This project will benefit for the recognition and tuning electronic structures and magnetic properties of Crn+1CnT2, and promoting the application researches of them in magnetic device, spin electronics, catalysis, and sensor.