磁性
MXenes公司
磁矩
铁磁性
碳化物
电子结构
密度泛函理论
赫巴德模型
凝聚态物理
结晶学
材料科学
金属
化学
纳米技术
物理
计算化学
复合材料
冶金
超导电性
作者
Shukai Yao,Babak Anasori,Alejandro Strachan
摘要
2D rare-earth metal carbides (MXenes) are attractive due to their novel electronic and magnetic properties and their potential as scalable 2D magnets. In this study, we used density functional theory with the Hubbard U correction to characterize the structure, termination, and magnetism in an out-of-plane ordered rare-earth containing M3C2Tx MXene, Mo2NdC2T2 (T = O or OH). We investigated the effect of the U parameter on the stability and magnetism of two possible termination sites: the hollow sites aligned with the inner Nd atoms (Nd-hollow sites) and those aligned with the closest C atoms (C-hollow sites). We found that increasing UMo stabilized the Nd hollow sites, which minimized electrostatic repulsion between C and O atoms. Using UMo = 3.0 eV and UNd = 5.6 eV, obtained via the linear response method, we found that the energetically preferred termination site was C-hollow in Mo2NdC2O2 and Nd-hollow in Mo2NdC2(OH)2. Regardless of termination and the Hubbard U value, we found Mo2NdC2O2 and Mo2NdC2(OH)2 to be magnetic. The C-hollow termination resulted in ferromagnetic states for all Hubbard U tested with no magnetic moment in Mo. In the case of Nd-hollow, Mo became magnetic for UMo ≥ 4 eV. The difference of Mo magnetism in Nd-hollow and C-hollow was explained by crystal field splitting of the Mo d orbital caused by a distorted ligand.
科研通智能强力驱动
Strongly Powered by AbleSci AI