Yang Jianhui, Shi Fei, Zhao Huaiyuan, Chen Liang
Quzhou University, Quzhou 324000, P.R. China.
Key Laboratory of Advanced Fuel Cells and Electrolyzers Technology of Zhejiang Province, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang 315201, P.R. China.
iScience. 2024 Feb 16;27(3):109227. doi: 10.1016/j.isci.2024.109227. eCollection 2024 Mar 15.
To enhance the use of Cr2TiC2Tx MXene in spin electronics, it is essential to transform its spin-disordered state into a long-range ordered spin state. In this study, first-principles calculations show that Rh layers adhered to the CrTiCT surfaces can transform its spin disordered state into a long-range spin order by donating electrons to the O terminations, resulting in CrTiCT becoming a single-layer A-type antiferromagnet. As the proportion of F termination increases from 0 to 100%, the exchange coupling constant J of the compound escalates from 0.5 to 15.9 meV. Concurrently, the Néel temperature experiences a significant rise from 8 K to 110 K. The analysis of the density of states reveals that the obtained CrTiCT exhibits excellent conductivity with O termination and semiconductor characteristics with F termination. These unique features make CrTiCT a promising magnetic material for application in spin electronics.
为了增强Cr2TiC2Tx MXene在自旋电子学中的应用，将其自旋无序状态转变为长程有序自旋状态至关重要。在本研究中，第一性原理计算表明，附着在CrTiCT表面的Rh层可以通过向O端基提供电子，将其自旋无序状态转变为长程自旋有序，从而使CrTiCT成为单层A型反铁磁体。随着F端基比例从0增加到100%，该化合物的交换耦合常数J从0.5 meV升高到15.9 meV。同时，奈尔温度从8 K显著升高到110 K。态密度分析表明，所得的CrTiCT具有O端基时表现出优异的导电性，具有F端基时表现出半导体特性。这些独特特性使CrTiCT成为自旋电子学应用中一种有前景的磁性材料。
