Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-06-25 , DOI: 10.1016/j.cplett.2020.137738 Min Zhou , Yatong Wang , Yongjia Zhang , Li Sun , Wentao Hao , Ensi Cao , Zhi Yang
We studied the magnetism of Mn(II)-doped anatase TiO2 (a-TiO2) with and without oxygen vacancy (VO) by Heyd-Scuseria-Ernzerhof hybrid functional method. Introduction of Mn(II) dopants causes the nonmagnetic a-TiO2 to have a magnetic moment, which is in direct proportion to the limited doped concentrations. The type of preferential magnetic coupling in Ti1-δMn(II)δO2 depends upon the Mn-Mn distance. Introduction of increases the local magnetic moment in Ti1-δMn(II)δO2, and the antiferromagnetism of the system is further enhanced. In contrast, the local magnetic moment of Ti1-δMn(II)δO2 with does not change, but the ferromagnetic coupling becomes more stable.
中文翻译:
氧空位对Mn(II)掺杂的锐钛矿型TiO 2磁性的影响
我们通过Heyd-Scuseria-Ernzerhof混合功能方法研究了Mn(II)掺杂的锐钛矿型TiO 2(a -TiO 2)的磁性,该氧有无氧空位(V O)。Mn(II)掺杂剂的引入使非磁性a -TiO 2具有磁矩,该磁矩与有限的掺杂浓度成正比。以Ti类型优先磁耦合的1-δ的Mn(II)δ Ò 2取决于锰锰距离。介绍增加的Ti局部磁矩1-δ的Mn(II)δ Ò 2,和该系统的反铁磁性进一步提高。与此相反,Ti中的局部磁矩1-δ的Mn(II)δ Ò 2与 不变,但铁磁耦合变得更稳定。