Structural and magnetic properties of ternary Fe1–xMnxPt nanoalloys from first principles

Background: Structural and magnetic properties of binary Mn–Pt and ternary Fe1–xMnxPt nanoparticles in the size range of up to 2.5 nm (561 atoms) have been explored systematically by means of large scale first principles calculations in the framework of density functional theory. For each compositio...

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Main Authors: Markus E. Gruner, Peter Entel
Format: Article
Language:English
Published: Beilstein-Institut 2011-03-01
Series:Beilstein Journal of Nanotechnology
Subjects:
Online Access:https://doi.org/10.3762/bjnano.2.20
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spelling doaj-f71d23caecbd4ce9b818bd16d73346512020-11-24T21:19:11ZengBeilstein-InstitutBeilstein Journal of Nanotechnology2190-42862011-03-012116217210.3762/bjnano.2.202190-4286-2-20Structural and magnetic properties of ternary Fe1–xMnxPt nanoalloys from first principlesMarkus E. Gruner0Peter Entel1Faculty of Physics and Center for Nanointegration, CeNIDE, University of Duisburg-Essen, D-47048 Duisburg, GermanyFaculty of Physics and Center for Nanointegration, CeNIDE, University of Duisburg-Essen, D-47048 Duisburg, GermanyBackground: Structural and magnetic properties of binary Mn–Pt and ternary Fe1–xMnxPt nanoparticles in the size range of up to 2.5 nm (561 atoms) have been explored systematically by means of large scale first principles calculations in the framework of density functional theory. For each composition several magnetic and structural configurations have been compared.Results: The concentration dependence of magnetization and structural properties of the ternary systems are in good agreement with previous bulk and thin film measurements. At an intermediate Mn-content around x = 0.25 a crossover between several phases with magnetic and structural properties is encountered, which may be interesting for exploitation in functional devices.Conclusion: Addition of Mn effectively increases the stability of single crystalline L10 particles over multiply twinned morphologies. This, however, compromises the stability of the ferromagnetic phase due to an increased number of antiferromagnetic interactions. The consequence is that only small additions of Mn can be tolerated for data recording applications.https://doi.org/10.3762/bjnano.2.20density functional theoryFe–Ptmagnetic data recordingmagnetostructural transitionMn–Pt
collection DOAJ
language English
format Article
sources DOAJ
author Markus E. Gruner
Peter Entel
spellingShingle Markus E. Gruner
Peter Entel
Structural and magnetic properties of ternary Fe1–xMnxPt nanoalloys from first principles
Beilstein Journal of Nanotechnology
density functional theory
Fe–Pt
magnetic data recording
magnetostructural transition
Mn–Pt
author_facet Markus E. Gruner
Peter Entel
author_sort Markus E. Gruner
title Structural and magnetic properties of ternary Fe1–xMnxPt nanoalloys from first principles
title_short Structural and magnetic properties of ternary Fe1–xMnxPt nanoalloys from first principles
title_full Structural and magnetic properties of ternary Fe1–xMnxPt nanoalloys from first principles
title_fullStr Structural and magnetic properties of ternary Fe1–xMnxPt nanoalloys from first principles
title_full_unstemmed Structural and magnetic properties of ternary Fe1–xMnxPt nanoalloys from first principles
title_sort structural and magnetic properties of ternary fe1–xmnxpt nanoalloys from first principles
publisher Beilstein-Institut
series Beilstein Journal of Nanotechnology
issn 2190-4286
publishDate 2011-03-01
description Background: Structural and magnetic properties of binary Mn–Pt and ternary Fe1–xMnxPt nanoparticles in the size range of up to 2.5 nm (561 atoms) have been explored systematically by means of large scale first principles calculations in the framework of density functional theory. For each composition several magnetic and structural configurations have been compared.Results: The concentration dependence of magnetization and structural properties of the ternary systems are in good agreement with previous bulk and thin film measurements. At an intermediate Mn-content around x = 0.25 a crossover between several phases with magnetic and structural properties is encountered, which may be interesting for exploitation in functional devices.Conclusion: Addition of Mn effectively increases the stability of single crystalline L10 particles over multiply twinned morphologies. This, however, compromises the stability of the ferromagnetic phase due to an increased number of antiferromagnetic interactions. The consequence is that only small additions of Mn can be tolerated for data recording applications.
topic density functional theory
Fe–Pt
magnetic data recording
magnetostructural transition
Mn–Pt
url https://doi.org/10.3762/bjnano.2.20
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