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Title: Enhanced magnetic moments in Mn-doped FeCo clusters owing to ferromagnetic surface Mn atoms

Abstract

We provide an avenue to achieve optimized magnetic properties without relying on rare-earth elements. In particular, we focus on transition-metal nanoparticles with magnetic ordering that is rarely seen in bulk. By using first-principles real-space pseudopotential calculations, we show that Mn can exhibit ferromagnetic behavior similar to Fe when Mn is placed on the surface of a FeCo cluster. This ferromagnetic behavior of surface Mn is in sharp contrast with Mn bulk and Mn-based alloys, which are either antiferromagnetic or paramagnetic. The local magnetic moment carried by a surface Mn atom is larger than those of Fe and Co, leading to an increase of the total magnetic moment. We find that surface-Mn-induced magnetic enhancement is robust in ternary MnFeCo clusters with different sizes and various chemical compositions. Our theoretical findings provide a useful guide for designing new nanoparticles with a large magnetic moment.

Authors:
 [1];  [2]
  1. Univ. of Texas, Austin, TX (United States). Oden Inst. for Computational Engineering and Sciences, Center for Computational Materials
  2. Univ. of Texas, Austin, TX (United States). Oden Inst. for Computational Engineering and Sciences, Center for Computational Materials; Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering; Univ. of Texas, Austin, TX (United States). Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1529602
Resource Type:
Journal Article
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 4; Journal ID: ISSN 2475-9953
Country of Publication:
United States
Language:
English

Citation Formats

Sakurai, Masahiro, and Chelikowsky, James R. Enhanced magnetic moments in Mn-doped FeCo clusters owing to ferromagnetic surface Mn atoms. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.044402.
Sakurai, Masahiro, & Chelikowsky, James R. Enhanced magnetic moments in Mn-doped FeCo clusters owing to ferromagnetic surface Mn atoms. United States. doi:10.1103/PhysRevMaterials.3.044402.
Sakurai, Masahiro, and Chelikowsky, James R. Mon . "Enhanced magnetic moments in Mn-doped FeCo clusters owing to ferromagnetic surface Mn atoms". United States. doi:10.1103/PhysRevMaterials.3.044402.
@article{osti_1529602,
title = {Enhanced magnetic moments in Mn-doped FeCo clusters owing to ferromagnetic surface Mn atoms},
author = {Sakurai, Masahiro and Chelikowsky, James R.},
abstractNote = {We provide an avenue to achieve optimized magnetic properties without relying on rare-earth elements. In particular, we focus on transition-metal nanoparticles with magnetic ordering that is rarely seen in bulk. By using first-principles real-space pseudopotential calculations, we show that Mn can exhibit ferromagnetic behavior similar to Fe when Mn is placed on the surface of a FeCo cluster. This ferromagnetic behavior of surface Mn is in sharp contrast with Mn bulk and Mn-based alloys, which are either antiferromagnetic or paramagnetic. The local magnetic moment carried by a surface Mn atom is larger than those of Fe and Co, leading to an increase of the total magnetic moment. We find that surface-Mn-induced magnetic enhancement is robust in ternary MnFeCo clusters with different sizes and various chemical compositions. Our theoretical findings provide a useful guide for designing new nanoparticles with a large magnetic moment.},
doi = {10.1103/PhysRevMaterials.3.044402},
journal = {Physical Review Materials},
issn = {2475-9953},
number = 4,
volume = 3,
place = {United States},
year = {2019},
month = {4}
}

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