Department of Materials Science, School of Natural Sciences, University of Patras, Patras 26504, Greece.
J Phys Condens Matter. 2014 Feb 26;26(8):086003. doi: 10.1088/0953-8984/26/8/086003. Epub 2014 Feb 6.
We extend our recent work on spin-filter materials (Galanakis et al 2013 Appl. Phys. Lett.103 142404) to the case of CrVXAl (X = Ti, Zr, Hf) compounds, for which, using ab initio electronic structure calculations, we show that p-d hybridization leads to the formation of a fully compensated ferrimagnetic semiconducting state with moderate exchange splitting. The magnetism is of covalent-type and the very strong antiferromagnetic Cr-V exchange interactions lead to extremely high Curie temperature, TC, values. Furthermore, all three compounds are thermodynamically and magnetically stable. The combination of very high TC values with a zero total net magnetization makes them promising materials for spintronics applications.
我们将最近关于自旋过滤材料的工作(Galanakis 等人，2013 年，应用物理快报，103，142404)扩展到 CrVXAl(X = Ti，Zr，Hf)化合物的情况，通过使用第一性原理电子结构计算，我们表明 p-d 杂化导致完全补偿的铁磁半导体态的形成，具有中等的交换劈裂。磁性为共价型，非常强的反铁磁 Cr-V 交换相互作用导致极高的居里温度 TC 值。此外，这三种化合物在热力学和磁学上都是稳定的。极高的 TC 值与零总净磁化强度的结合使它们成为自旋电子学应用的有前途的材料。
