基于密度泛函理论(DFT),采用线性增强平面波展式结合改进的局域轨道(APW+lo)方法,计算分析了新型铁基超导材料LiFeAs和NaFeAs的电子结构、能量和磁结构.通过系统磁性质的计算表明,系统磁矩和原子磁矩与晶体的晶格结构有着直接关系,这与实验中发现的超导温度压制效应直接相关.计算得到了与材料物性直接相关的电子能带和电子态密度.
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