期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 28, 期 26, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/28/26/266002
关键词
surface segregation; magnetic nanoparticle; magnetic anisotropy energy
资金
- National Science Foundation [DMR-1410597, ACI-1053575]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1410597] Funding Source: National Science Foundation
In this study, we have employed the first-principles density functional theory (DFT) computational method to predict the influence of surface segregation on the magnetic properties of small L1(0) CoPt nanoparticles. For both the modelled cuboidal (with a chemical formula of Co26Pt12) and cuboctahedral (with a chemical formula of Co18Pt20) CoPt nanoparticles, the DFT calculations predict that Pt surface segregation should occur thermodynamically. Associated with this Pt surface segregation, the surface-segregated CoPt magnetic nanoparticles are predicted to have significantly reduced magnetic moments and magnetic anisotropy energies than those of the corresponding bulk-terminated (i.e. non-segregated) nanoparticles. Hence, our study suggests that surface segregation could deteriorate the magnetic properties of CoPt nanoparticles.
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