在低温条件下,随着搀杂浓度的增加,La1-X(Ca,Sr)xMnO3材料在x＝0.5时会发生由铁磁态向反铁磁态绝缘体的相变过程.X-射线和中子衍射实验的研究进一步表明,在x＝0.5时由于自旋、电荷和轨道序的相互作用,形成了La1-x(Ca,Sr)xMnO3材料的Charge-Exchange(CE)型反铁磁结构,因此出现了一些反常的磁学性质.本文对La0.5(Ca,Sr)0.5MnO3材料各种有序相进行了深入的研究.以多带Hubbard模型为基础,我们运用平均场近似和实空间Recursion方法,计算了La0.5(Ca,Sr)0.5MnO3材料中各种轨道序的铁磁态,G-型反铁磁态和CE型反铁磁态的态密度和能量.通过对不同状态之间能量的比较,得出在La0.5(Ca,Sr)0.5MnO3材料中CE-型反铁磁态将是系统最稳定状态的结论.同时对CE-型反铁磁态密度的分析,可以看出由于赝能隙的产生,系统将逐渐向绝缘体转变这一趋势.所有这些结论都和中子衍射和X-射线衍射的实验结果相符合.
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