三元化合物ZnCrS2电子结构和半金属铁磁性的第一性原理研究

以闪锌矿相的ZnS 2×2×1超原胞为基础,通过将其中的Zn用Cr按1∶1配比进行了a和b两种不同位置的替换构造出了三元化合物ZnCrS₂ 理论模型,然后采用基于密度泛函理论(DFT)的平面波超软赝势(PWPP)方法分别计算了两种不同模型ZnCrS₂的电子结构和磁学性质. 结果表明,两种模型的ZnCrS₂的铁磁态都比反铁磁态更稳定,均是半金属铁磁体(半金属能隙分别为0.9631 eV和0.7556 eV), 其中a位替换不但具有较大的半金属关键词：2')" href="#">ZnCrS₂电子结构半金属铁磁性第一性原理

First-principles study on electronic structure and half-metallicferromagnetism of ternary compound ZnCrS

The model of the ternary compound ZnCrS₂ is constructed by replacing the Zn atoms in the zinc-blend phase ZnS with Cr at two different positions a and b in a ratio of 1∶1. Then the electronic and the magnetic properties of ZnCrS₂ are invescigated by using the plane wave pseudopotential (PWPP) method with the density functional theory (DFT). The results show that both kinds of ZnCrS₂ are more stable in the ferromagnetic state than in the anti-ferromagnetic state, and are half-metallic ferromagnets with half-metallic band gaps of 0.964eV and 0.755 eV, respectively. The comparison of two different models reveals that ZnCrS₂ in a-position replacement is more sable and also has a larger half-metallic band gap. Furthermore, the spin-polarized electronic density of states, the band structure and the magnetic moment of ZnCrS₂ are analyzed in detail. The present results should be useful for the future experimental study.