AuCrS_2材料的第一性原理研究

First-principles studies of AuCrS_2

采用实验给出的晶格参数,用全势线性缀加平面波法的第一性原理计算方法,研究AuCrS2材料的磁学特性和晶体结构与铁电性之间的关系.研究结果表明:AuCrS2结构的基态是层间反铁磁耦合、层内双条纹反铁磁耦合的磁结构,其层内Cr离子间的间接磁交换相互作用,对磁结构的形成具有重要作用,且整个晶体表现出三维磁结构.由于AuCrS2处于基态时,晶体结构中心对称,因而没有表现出铁电性.

Based on the experimental lattice parameters, we had studieo me magnetlc property and the relationship between crystal structure and ferroelectricity in AuCrS2 by employing the {ull- potential linearized augmented plane wave method. The calculating results showed that AuCrS2 lay in the collinear double-striped antiferromagnetic phase. The indirect superexchange on the Cr plane played an important role in stabilizing the unusual magnetic structure, which was consistent with the experimental results. Due to the central symmetry of AuS2, the system didn＇t exhibit ferroelectricity.