Orlando Federico, Fratesi Guido, Onida Giovanni, Achilli Simona
Dipartimento di Fisica "Aldo Pontremoli", Università degli Studi di Milano, Via Celoria 16, I-20133 Milano, Italy.
Phys Chem Chem Phys. 2021 Apr 7;23(13):7948-7954. doi: 10.1039/d0cp05848c. Epub 2021 Jan 13.
We analyse the spinterface formed by a C molecular layer on a Fe(001) surface covered by a two-dimensional CrO layer. We consider different geometries, by combining the high symmetry adsorption sites of the surface with three possible orientations of the molecules in a fully relaxed Density Functional Theory calculation. We show that the local hybridization between the electronic states of the CrO layer and those of the organic molecules is able to modify the magnetic coupling of the Cr atoms. Both the intra-layer and the inter-layer magnetic interaction is indeed driven by O atoms of the two-dimensional oxide. We demonstrate that the C adsorption on the energetically most stable site turns the ferromagnetic intra-layer coupling into an antiferromagnetic one, and that antiferromagnetic to ferromagnetic switching and spin patterning of the substrate could be possible by adsorption on other sites.
我们分析了在覆盖有二维CrO层的Fe(001)表面上由C分子层形成的自旋界面。在全弛豫密度泛函理论计算中，通过将表面的高对称吸附位点与分子的三种可能取向相结合，我们考虑了不同的几何结构。我们表明，CrO层的电子态与有机分子的电子态之间的局部杂化能够改变Cr原子的磁耦合。层内和层间磁相互作用确实是由二维氧化物的O原子驱动的。我们证明，在能量上最稳定的位点上吸附C会使层内铁磁耦合转变为反铁磁耦合，并且通过在其他位点上吸附，可能实现反铁磁到铁磁的转变以及衬底的自旋图案化。
