Ab initio study of disorder effects on the electronic and magnetic structure of Sr 2 FeMoO 6
Ab initio study of disorder effects on the electronic and magnetic structure of Sr 2 FeMoO 6
复制标题
DOI：
10.1103/physrevb.64.064408
复制
发表时间：
2001-02
影响因子：
3.7
通讯作者：
T. Saha‐Dasgupta;D. Sarma
中科院分区：
文献类型：
--
作者：
T. Saha‐Dasgupta;D. Sarma
用能带结构从头算方法研究了有序和无序的Sr2FeMoO6的电子结构。在超晶胞计算中模拟了无序效应，以实现错位无序的几种构型。研究发现，这种无序效应破坏了有序化合物的半金属铁磁态。这也导致了无序组态中Fe位的磁矩显著降低。最有趣的是，对于无序组态，发现Fe亚晶格内的磁耦合以及Mo亚晶格内的磁耦合始终保持铁磁，而两个亚晶格的磁耦合是反铁磁性的，这与有序化合物的磁结构非常相似，但与最近的建议相反。
We have investigated the electronic structure of ordered and disordered Sr2FeMoO6 using ab initio bandstructure methods. The effect of disorder was simulated within supercell calculations to realize several configurations with mis-site disorders. It is found that such disorder effects destroy the half-metallic ferromagnetic state of the ordered compound. It also leads to a substantial reduction of the magnetic moments at the Fe sites in the disordered configurations. Most interestingly, it is found for the disordered configurations that the magnetic coupling within the Fe sublattice as well as that within the Mo sublattice always remain ferromagnetic, while the two sublattices couple antiferromagnetically, in close analogy to the magnetic structure of the ordered compound, but,in contrast to recent suggestions.