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用自洽的全势能线性丸盒轨道能带方法计算了氧化物体系SrRuO3(SRO)的电子结构和磁性 .对于理想的立方钙钛矿结构的计算得出的电子结构明显改善了已有的计算结果 :每个元胞的磁矩为 1 2 9μB ,按原子球划分为 0 84μB Ru原子和 0 11μB O原子 ;Sr原子上的自旋磁矩几乎为零 ;费米能级处的态密度N(EF)为 4 3 5 (states Ryd f.u .) .关于实际的正交结构SRO ,计算得出磁矩为 1 0 8μB f.u .的铁磁性基态 ,费米能级处的态密度N(EF)为 61 0(states Ryd f.u .) ,电子线性比热系数γ为 10 60mJ mol·K2 .结果说明SRO是一宽能带的巡游铁磁性体系 .
The electronic structures and magnetic properties of the oxide system SrRuO3 (SRO) were calculated using the self-consistent method of full-potential linear orbital energy banding.The calculated electronic structure for the ideal cubic perovskite structure significantly improves the existing calculations Results: The magnetic moment of each cell is 1 29 μB, which is divided into 0 84 μB Ru atom and 0 11 μB O atom by atomic ball. The spin magnetic moment of Sr atom is almost zero. The density of states N at Fermi level (EF) of 435 (states Ryd fu.). For the actual orthogonal structure SRO, the ferromagnetic ground state with a magnetic moment of 108 μB fu. Is calculated, and the state density N (EF) at the Fermi level Is 61 0 (states Ryd fu.), And the electron specific linear thermal coefficient γ is 10 60 mJ · mol · K. The results show that the SRO is a wide band parade ferromagnetic system.