abstract

• Charge-doping together with 3d-4d alloying emerges as promising mechanisms for tailoring the magnetic properties of low-dimensional systems. Here, throughout ab initio calculations, we present a systematic overview regarding the impact of both electron(hole) charge-doping and chemical composition on the magnetocrystalline anisotropy (MA) of CoPt core-shell alloy clusters. By taking medium-sized ConPtm (N = n m = 85) octahedral-like alloy nanoparticles for some illustrative core-sizes as examples, we found enhanced MA energies and large induced spin(orbital) moments in Pt-rich clusters. Moreover, depending on the Pt-core-size, both in-plane and off-plane directions of magnetization are observed. In general, the MA of these binary compounds further stabilizes upon charge-doping. In addition, in the clusters with small MA, the doping promotes magnetization switching. Insights into the microscopical origins of the MA behavior are associated to changes in the electronic structure of the clusters. © 2018, Springer Science Business Media B.V., part of Springer Nature.
• Charge-doping together with 3d-4d alloying emerges as promising mechanisms for tailoring the magnetic properties of low-dimensional systems. Here, throughout ab initio calculations, we present a systematic overview regarding the impact of both electron(hole) charge-doping and chemical composition on the magnetocrystalline anisotropy (MA) of CoPt core-shell alloy clusters. By taking medium-sized ConPtm (N = n %2b m = 85) octahedral-like alloy nanoparticles for some illustrative core-sizes as examples, we found enhanced MA energies and large induced spin(orbital) moments in Pt-rich clusters. Moreover, depending on the Pt-core-size, both in-plane and off-plane directions of magnetization are observed. In general, the MA of these binary compounds further stabilizes upon charge-doping. In addition, in the clusters with small MA, the doping promotes magnetization switching. Insights into the microscopical origins of the MA behavior are associated to changes in the electronic structure of the clusters. © 2018, Springer Science%2bBusiness Media B.V., part of Springer Nature.

authors

• Dorantes Dávila Jesús Gerardo
• Muñoz-Navia M.
• Ruiz Díaz Pedro

publication date

• 2018-01-01

funding provided via

• Consejo Nacional de Ciencia y Tecnología, CONACYT: 245115, 256132  Grant

published in

• Journal of Nanoparticle Research  Journal

keywords

• Ab initio calculations; Binary nanoalloys; Charge-doping; CoPt core-shell alloy clusters; Magnetic anisotropy; Modeling and simulation Anisotropy; Binary alloys; Bins; Calculations; Cobalt alloys; Electronic structure; Magnetic anisotropy; Magnetization; Magnetocrystalline anisotropy; Platinum; Shells (structures); Ab initio calculations; Alloy cluster; Charge doping; Model and simulation; Nano-alloys; Platinum alloys; cobalt; nanoparticle; platinum; ab initio calculation; anisotropy; Article; chemical composition; density functional theory; electron; magnetism; magnetocrystalline anisotropy; priority journal

Digital Object Identifier (DOI)

• 10.1007/s11051-018-4164-z

start page

end page

volume

• 20

issue

• 3