Atodiresei N, Dederichs P H, Mokrousov Y, Bergqvist L, Bihlmayer G, Blügel S
Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany.
Phys Rev Lett. 2008 Mar 21;100(11):117207. doi: 10.1103/PhysRevLett.100.117207.
By means of ab initio calculations we predict that it is possible to manipulate the magnetization direction in organic magnetic molecules by changing their oxidation state. We demonstrate this novel effect on the Eu2(C8H8)3 molecule, in which the hybridization of the outer pi ring states with the Eu 4f states causes a redistribution of the orbitals around the Fermi level leading to a strong ferromagnetism due to a hole-mediated exchange mechanism. As a key result, we predict an oscillatory behavior of the easy axis of the magnetization as a function of the oxidation state of the molecule-a new effect, which could lead to new technological applications.
通过从头算计算，我们预测可以通过改变有机磁性分子的氧化态来操纵其磁化方向。我们在Eu2(C8H8)3分子上展示了这种新效应，其中外部π环态与Eu 4f态的杂化导致费米能级周围轨道的重新分布，由于空穴介导的交换机制而产生强铁磁性。作为一个关键结果，我们预测磁化易轴随分子氧化态的变化呈现振荡行为——这是一种新效应，可能会带来新的技术应用。
