论文标题
选定的小啤酒合金的半金属成分范围
Half-metallic compositional ranges for selected Heusler alloys
论文作者
论文摘要
对于半米的材料，应存在一系列半金属性的组成。该组成范围可以用电子计数和计算来表示。我们研究了带有13-16组的元素x的全掺杂和半螺旋合金（分别为xyz2和xyz的掺杂的电子和磁性），以及周期表的3-6个周期3-6，y = {mn，fe}和z = {co，ni}。使用自旋密度功能理论，我们预测了掺杂和固定合金中费米能的变化。这些预测可用于多组分半米的带隙工程，并提供可行的组成范围，例如n = x+y+z的范围（co $ _ {2-z {2-z} ni_z）$（mn $ _ {1-y} $ _} $ fe $ _ {y} $ _ {y} $ _ {y} $ _} $}这种用于掺杂且化学无序的半金属合金的方法为电子结构工程提供了设计方法，可以加速新型电子和自旋式应用的半金属的开发。
For a material that is a half-metal, there should exist a range of compositions for half-metallicity. This compositional range can be expressed in terms of electron count and computed. We investigate electronic and magnetic properties of doped full- and half-Heusler alloys (stoichiometry XYZ2 and XYZ, respectively) with elements X from groups 13-16 and periods 3-6 of the Periodic Table, Y={Mn, Fe}, and Z={Co, Ni}. Using spin density functional theory, we predict shifts of the Fermi energy in the doped and solid-solution alloys. These predictions can be used for band-gap engineering of multicomponent half-metals and provide the viable range of compositions, such as for a range of n=x+y+z in (Co$_{2-z}Ni_z)$(Mn$_{1-y}$Fe$_{y}$)(Sn$_{1-x}$Sb$_{x}$). This methodology for doped and chemically disordered half-metallic alloys offers a design approach to electronic-structure engineering that can accelerate development of half-metals for novel electronic and spintronic applications.
