第一性原理研究CuZr_2的电子结构及磁性质

First principles research on the electronic and magnetic properties of CuZr_2 phase

运用密度泛函理论的第一性原理平面波赝势方法计算分析了CuZr_2相的电子结构及相关磁性质。计算的晶格参数与实验值相吻合。能带结构和态密度分析说明相成键峰主要来自Cus轨道,Cup轨道,Cud轨道,以及Zrd轨道。Mulliken布局分布显示了Zr向Cu电荷转移数为0.34。对电荷密度分析表明,Cu-Zr电子重叠较强,表现出明显的极性共价键。进一步对CuZr2的积分自旋态密度和磁矩的计算表明,CuZr_2磁性质表现为顺磁性,其磁性主要来源于Zr元素的d轨道贡献。CuZr_2的顺磁性将使ZW系镁合金产生较好的电磁屏蔽性能。

CuZr_2 phase is the main reinforcement in the Mg alloys.By using the first principles method,the electronic and magnetic of CuZr_2 were calculated and analyzed in detail.The calculated lattice parameter were in good agreement with the experimental data.The computing results on the band structure and density of state demonstrate that bonding peak is generated through the interaction of Cus,Cup,Cud and Zrd obrits.The Mulliken population distribution computation illustrates that electric charge transferred from Zr to Cu were 0.34.The electron density distribution of CuZr_2 shows that Cu-Zr bond has an obvious locality.It is regarded that the Cu-Zr bond is polar covalent bond.Furthermore,the studies on the integrated spin density demonstrate that the CuZr_2 phase shows paramagnetic,which stems mainly from Zrd obrit,will make an electromagnetic shielding effect in ZW alloys.