First-principles study on stability and magnetism of AlnZn (n=1–9) clusters
✍ Scribed by Xiao-Jun Ren; Bao-Xing Li
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 422 KB
- Volume
- 405
- Category
- Article
- ISSN
- 0921-4526
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✦ Synopsis
We have investigated the structures, stabilities and magnetism of zinc-doped Al n (n =1-9) clusters in detail by using first-principles density functional theory. Our calculated results indicate that the ground state structures of the mixed Al n Zn (n = 1-9) clusters doped with one zinc atom can be obtained from the most stable structures of the pure Al n (n = 2-10) clusters by substitutional type. The impurity atom causes local structural distortion due to different atomic radii and different bonding characteristics. It is found that the clusters with total atom numbers of 3 and 7 exhibit high stability. In addition, the energy gaps E g s between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) show obvious even/odd alternation with cluster size. Furthermore, we investigate the magnetism of the mixed clusters. The Al 4 Zn, Al 6 Zn and Al 8 Zn clusters with even number of electrons do not have any magnetism. All Al 1 Zn, Al 5 Zn, Al 7 Zn and Al 9 Zn clusters have the total magnetic moment of 1.0 m B due to one unpaired electron. Unexpectedly, the Al 2 Zn and Al 3 Zn clusters show total magnetic moments of 2.0 and 3.0 m B , respectively. The magnetism arises from the sp-d hybridization due to charge transfer and the influence of the impurity zinc atom.
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In this work the effect of spin-orbit coupling and orbital polarization (OP) corrections on the spin and orbital magnetism of two half-Heusler alloys (CuFeSb and CuCoSb) is investigated by means of local spin density calculations. It is demonstrated that OP corrections predict large orbital moments