TY - JOUR
T1 - Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles
AU - Velásquez, Ever A.
AU - Mazo-Zuluaga, Johan
AU - Tangarife, Edwin
AU - Mejía-López, José
N1 - Funding Information:
The authors gratefully acknowledge support from the Financiamiento basal para centros científicos y tecnológicos de excelencia AFB180001 (Chile); the 1119 project at the Universidad de Medellín (Colombia); and the “Dedicación Exclusiva,” the “Estrategia de Sostenibilidad GES 2018‐2019,” and CODI 2018‐22410 grants at the Universidad de Antioquia (Colombia).
Funding Information:
The authors gratefully acknowledge support from the Financiamiento basal para centros cient?ficos y tecnol?gicos de excelencia AFB180001 (Chile); the 1119 project at the Universidad de Medell?n (Colombia); and the ?Dedicaci?n Exclusiva,? the ?Estrategia de Sostenibilidad GES 2018-2019,? and CODI 2018-22410 grants at the Universidad de Antioquia (Colombia).
Publisher Copyright:
© 2020 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2020
Y1 - 2020
N2 - In this study, the power of first-principles methods along with molecular dynamics and atomistic Monte Carlo simulations is employed to elucidate the effects of the structural relaxation on the exchange bias (EB) behavior of FeF2/Fe core/shell nanoparticles. The effects of the crystalline phase are also explored by studying the EB features on the related nanoparticles modeled through simple cubic, body centered cubic, and face centered cubic systems. The results indicate that effects of both structural relaxation and crystalline phase on the EB phenomenon are crucial. Noticeable differences are found in the quantitative and qualitative results, as well as in conclusions from studies which, for the sake of simplicity, have used simple cubic crystalline structures for modeling the sample of study instead of its own crystalline model. To compare these results with experimental systems, hysteresis behaviors under field cooling procedures and for a sample made up by a particle diameter distribution D = 4.3 ± 0.7 nm, which is easily affordable at present, are presented. In that sense, this study raises a warning about the conclusions derived from previous works, and offers a suggestion to pay close attention to both the crystalline model and the structural relaxation of the nanoparticle systems exhibiting EB effects.
AB - In this study, the power of first-principles methods along with molecular dynamics and atomistic Monte Carlo simulations is employed to elucidate the effects of the structural relaxation on the exchange bias (EB) behavior of FeF2/Fe core/shell nanoparticles. The effects of the crystalline phase are also explored by studying the EB features on the related nanoparticles modeled through simple cubic, body centered cubic, and face centered cubic systems. The results indicate that effects of both structural relaxation and crystalline phase on the EB phenomenon are crucial. Noticeable differences are found in the quantitative and qualitative results, as well as in conclusions from studies which, for the sake of simplicity, have used simple cubic crystalline structures for modeling the sample of study instead of its own crystalline model. To compare these results with experimental systems, hysteresis behaviors under field cooling procedures and for a sample made up by a particle diameter distribution D = 4.3 ± 0.7 nm, which is easily affordable at present, are presented. In that sense, this study raises a warning about the conclusions derived from previous works, and offers a suggestion to pay close attention to both the crystalline model and the structural relaxation of the nanoparticle systems exhibiting EB effects.
KW - charge optimized many-body potential
KW - exchange bias
KW - FeF/Fe core/shell nanoparticles
KW - interface and surface structural relaxation
KW - Monte Carlo
KW - multiscaling methodology
UR - http://www.scopus.com/inward/record.url?scp=85087915466&partnerID=8YFLogxK
U2 - 10.1002/admi.202000862
DO - 10.1002/admi.202000862
M3 - Artículo
AN - SCOPUS:85087915466
SN - 2196-7350
VL - 7
JO - Advanced Materials Interfaces
JF - Advanced Materials Interfaces
IS - 17
M1 - 2000862
ER -