Elfimov I S, Yunoki S, Sawatzky G A
Solid State Physics Laboratory, Materials Science Center, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
Phys Rev Lett. 2002 Nov 18;89(21):216403. doi: 10.1103/PhysRevLett.89.216403. Epub 2002 Nov 4.
We introduce a path to a possibly new class of magnetic materials whose properties are determined entirely by the presence of a low concentration of specific point defects. Using model Hamiltonian and ab initio band structure methods we demonstrate that even large band gap nonmagnetic materials as simple as CaO with a small concentration of Ca vacancies can exhibit extraordinary properties. We show that such defects will initially bind the introduced charge carriers at neighboring sites and depending on the internal symmetry of the clusters so formed, will exhibit "local" magnetic moments which for concentrations as low as 3% transform this nonmagnetic insulator into a half-metallic ferromagnet.
我们引入了一条通往一类可能全新的磁性材料的途径,这类材料的性质完全由低浓度特定点缺陷的存在所决定。使用模型哈密顿量和从头算能带结构方法,我们证明,即使像CaO这样简单的具有大带隙的非磁性材料,在含有少量Ca空位时也能展现出非凡的性质。我们表明,此类缺陷最初会在相邻位置束缚引入的电荷载流子,并且根据所形成团簇的内部对称性,会展现出“局域”磁矩,对于低至3%的浓度,这种非磁性绝缘体可转变为半金属铁磁体。