Based on the density functional theory (DFT), using the scheme of the linearized augmented plane wave and the improved local orbital (APW+lo), the electronic structure, energy and magnetism of superconducting compounds LiFeAs and NaFeAs were analyzed and calculated. The magnetic moment for the system and the atoms were obtained, it is found that the magnetic moment is greatly influenced by the crystal volume. The electronic density of states(DOS) for LiFeAs and NaFeAs were calculated and analyzed.%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.
展开▼
