dc.contributor.author | Platonenko, Alexander | |
dc.contributor.author | Piskunov, Sergei | |
dc.contributor.author | Bocharov, Dmitry | |
dc.contributor.author | Zhukovskii, Yuri F. | |
dc.contributor.author | Evarestov, Robert A. | |
dc.contributor.author | Bellucci, Stefano | |
dc.date.accessioned | 2020-07-10T06:32:10Z | |
dc.date.available | 2020-07-10T06:32:10Z | |
dc.date.issued | 2017 | |
dc.identifier.issn | 2045-2322 | |
dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/52364 | |
dc.identifier.uri | https://www.nature.com/articles/s41598-017-11236-7 | |
dc.description | Financial support provided by Scientific Research Project for Students and Young Researchers Nr. SJZ/2016/17 implemented at the Institute of Solid State Physics, University of Latvia, is greatly acknowledged. A.P. and R.E. express their gratitude to High-performance computer centers of ISSP (University of Latvia) and St. Petersburg University. This research was partially supported by Graphene Flagship GrapheneCore1-AMD-696656-4. | en_US |
dc.description.abstract | Bimetallic FePt nanoparticles with L1 0 structure are attracting a lot of attention due to their high magnetocrystalline anisotropy and high coercivity what makes them potential material for storage of ultra-high density magnetic data. FePt nanoclusters are considered also as nanocatalysts for growth of carbon nanotubes of different chiralities. Using the DFT-LCAO CRYSTAL14 code, we have performed large-scale spin-polarized calculations on 19 different polyhedral structures of FePt nanoparticles in order to estimate which icosahedral or hcp-structured morphology is the energetically more preferable. Surface energy calculations of all aforementioned nanoparticles indicate that the global minimum corresponds to the nanocluster possessing the icosahedron "onion-like" structure and Fe43Pt104 morphology where the outer layer consists of Pt atoms. The presence of the Pt-enriched layer around FePt core explains high oxidation resistance and environmental stability, both observed experimentally. | en_US |
dc.description.sponsorship | Scientific Research Project for Students and Young Researchers Nr. SJZ/2016/17 implemented at the Institute of Solid State Physics, University of Latvia, Graphene Flagship GrapheneCore1-AMD-696656-4, Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART² | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Nature Publishing Group | en_US |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART² | en_US |
dc.relation.ispartofseries | Scientific Reports;7 (1), 10579 | |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Research Subject Categories::NATURAL SCIENCES:Physics | en_US |
dc.title | First-principles calculations on Fe-Pt nanoclusters of various morphologies | en_US |
dc.type | info:eu-repo/semantics/article | en_US |
dc.identifier.doi | 10.1038/s41598-017-11236-7 | |