缺陷对半金属CrAs、CrSe和CrSb锌系化合物的电磁性能的影响
Influence of defects on the electronic and magnetic properties of half-metallic CrAs, CrSe and CrSb zinc-blende compounds
摘要：
本文对半金属铬砷、铬锑和铬硒锌系化合物中的单个杂质原子和原子交换进行了扩展研究。虽然完美的合金提出了一个相当大的差距在少数自旋带，所有的研究中的缺陷，除了空隙杂质在Cr和sp网站和Cr杂质在sp网站（只要没有交换发生），诱导新的状态内的间隙。费米能级可以被钉扎在这些新的少数状态，这取决于用于计算的晶格常数和sp原子的电负性。虽然这些杂质态在杂质原子周围的空间中是局域化的，并且我们很快就恢复了体行为，但它们的相互作用会导致带隙内的宽带，从而失去半金属特性。
英文摘要：
We present an extended study of single impurity atoms and atomic swaps in half-metallic CrAs, CrSb and CrSe zinc-blende compounds. Although the perfect alloys present a rather large gap in the minority-spin band, all defects under study, with the exception of void impurities at Cr and sp sites and Cr impurities at sp sites (as long as no swap occurs), induce new states within the gap. The Fermi level can be pinned within these new minority states depending on the lattice constant used for the calculations and the electronegativity of the sp atoms. Although these impurity states are localized in space around the impurity atoms and very fast we regain the bulk behavior, their interaction can lead to wide bands within the gap and thus loss of the half-metallic character.
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