层状CoPS3中磁性的压力与载流子掺杂可控调节

最近发现的层状铁磁材料吸引了研究者的广泛兴趣,但是其有限的数量严重阻碍了进一步的发展.作为一个更大的家族,层状反铁磁材料为加深对基本磁性物理的理解和推动高性能自旋电子学的应用提供了一个出色的平台.本文中,我们选取了过渡金属磷三硫族化合物中代表性的反铁磁CoPS3材料,并通过系统的第一性原理计算证实压力或载流子掺杂可有效...

Tunable magnetism in layered CoPS3 by pressure and carrier doping

Despite extensive research on recently discovered layered ferromagnetic(FM)materials,their further development is hampered by the limited number of candidate materials with desired properties.As a much bigger family,layered antiferromagnetic(AFM)materials represent excellent platforms to not only deepen our understanding of fundamental physics but also push forward high-performance spintronics applications.Here,by systematic first-principles calculations,we demonstrate pressure and carrier doping control of magnetic properties in layered AFM CoPS3,a representative of transition metal phosphorus trichalcogenides.In particular,pressure can drive isostructural Mott transition,in sharp contrast to other transition metal thiophosphates.Intriguingly,both pressure and carrier doping can realize the long-sought FM half-metallic states with 100%spin polarization percentage,which is good for improving the injection and detection efficiency of spin currents among others.Moreover,the Mott transition is accompanied by instantaneous spin-crossover(SCO)in CoPS3,and such cooperative SCO facilitates the implementation of fast-response reversible devices,such as data storage devices,optical displays and sensors.We further provide an in-depth analysis for the mechanisms of FM half-metallicity and SCO.Tunable magnetism in layered AFM materials opens vast opportunities for purposeful device design with various functionalities.