Chen Dong, Wang Yu-Jia, Zhu Yin-Lian, Ma Xiu-Liang
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Wenhua Road 72, 110016 Shenyang, China.
Heliyon. 2018 Dec 8;4(12):e00993. doi: 10.1016/j.heliyon.2018.e00993. eCollection 2018 Dec.
Suitable TM doping at the Mn site is an important access to manipulate magnetic properties of hexagonal YMnO, however, it has not yet been systematically explored how the strength of antiferromagnetic interactions and the magnetic transition temperatures ( ) are modified in the doping YMnTMO systems. In the work, we have performed first-principles calculations to study the effect of TM doping on the structural and magnetic properties of hexagonal YMnTMO bulks; the results are combined with the available experimental results. The calculated results reveal that the planar TM-O bonds and O-TM-O angles of TMO bipyramid are both prominent structural features for the transformations of magnetic properties. We have also predicted the Ti, V, Cr and Fe doping effects on magnetic properties and further analyzed the TM electronic structures of TMO bipyramid in the YMnTMO(001)/MgO(001) film configurations, which could provide more understanding towards the designing of new generation multifunctional devices.
在锰位点进行合适的过渡金属（TM）掺杂是调控六方YMnO磁性的重要途径，然而，在掺杂的YMnTMO体系中，反铁磁相互作用的强度和磁转变温度（ ）是如何被改变的，尚未得到系统研究。在这项工作中，我们进行了第一性原理计算，以研究TM掺杂对六方YMnTMO块体结构和磁性的影响；计算结果与现有的实验结果相结合。计算结果表明，平面TM-O键和TMO双锥体的O-TM-O角都是磁性转变的显著结构特征。我们还预测了Ti、V、Cr和Fe掺杂对磁性的影响，并进一步分析了YMnTMO(001)/MgO(001)薄膜结构中TMO双锥体的TM电子结构，这有助于更深入地理解新一代多功能器件的设计。
