Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles

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...

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Fecha de publicación:: 2020

Institución:: Universidad de Medellín

Repositorio:: Repositorio UDEM

Idioma:: eng

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network_acronym_str	REPOUDEM2
network_name_str	Repositorio UDEM
repository_id_str
dc.title.none.fl_str_mv	Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles
title	Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles
spellingShingle	Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles charge optimized many-body potential exchange bias FeF2/Fe core/shell nanoparticles interface and surface structural relaxation Monte Carlo multiscaling methodology Cooling systems Molecular dynamics Monte Carlo methods Structural relaxation Body-centered cubic Core/shell nanoparticles Crystalline phase Experimental system Face-centered cubic First principles method Hysteresis behavior Nanoparticle systems Nanoparticles
title_short	Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles
title_full	Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles
title_fullStr	Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles
title_full_unstemmed	Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles
title_sort	Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles
dc.subject.spa.fl_str_mv	charge optimized many-body potential exchange bias FeF2/Fe core/shell nanoparticles interface and surface structural relaxation Monte Carlo multiscaling methodology
topic	charge optimized many-body potential exchange bias FeF2/Fe core/shell nanoparticles interface and surface structural relaxation Monte Carlo multiscaling methodology Cooling systems Molecular dynamics Monte Carlo methods Structural relaxation Body-centered cubic Core/shell nanoparticles Crystalline phase Experimental system Face-centered cubic First principles method Hysteresis behavior Nanoparticle systems Nanoparticles
dc.subject.keyword.eng.fl_str_mv	Cooling systems Molecular dynamics Monte Carlo methods Structural relaxation Body-centered cubic Core/shell nanoparticles Crystalline phase Experimental system Face-centered cubic First principles method Hysteresis behavior Nanoparticle systems Nanoparticles
description	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. © 2020 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
publishDate	2020
dc.date.accessioned.none.fl_str_mv	2021-02-05T14:58:48Z
dc.date.available.none.fl_str_mv	2021-02-05T14:58:48Z
dc.date.none.fl_str_mv	2020
dc.type.eng.fl_str_mv	Article
dc.type.coarversion.fl_str_mv	http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.coar.fl_str_mv	http://purl.org/coar/resource_type/c_6501 http://purl.org/coar/resource_type/c_2df8fbb1
dc.type.driver.none.fl_str_mv	info:eu-repo/semantics/article
dc.identifier.issn.none.fl_str_mv	21967350
dc.identifier.uri.none.fl_str_mv	http://hdl.handle.net/11407/6022
dc.identifier.doi.none.fl_str_mv	10.1002/admi.202000862
identifier_str_mv	21967350 10.1002/admi.202000862
url	http://hdl.handle.net/11407/6022
dc.language.iso.none.fl_str_mv	eng
language	eng
dc.relation.isversionof.none.fl_str_mv	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85087915466&doi=10.1002%2fadmi.202000862&partnerID=40&md5=9430f18b65e6dd4d7e1036e1185cc836
dc.relation.references.none.fl_str_mv	Meiklejohn, W.H., Bean, C.P., (1956) Phys. Rev., 102, p. 1413 Dieny, B., Speriosu, V.S., Parkin, S.S.P., Gurney, B.A., Wilhoit, D.R., Mauri, D., (1991) Phys. Rev. B, 43, p. 1297 Sort, J., Nogués, J., Amils, X., Suriñach, S., Muñoz, J.S., Baró, M.D., (1999) Appl. Phys. Lett., 75, p. 3177 Nogués, J., Schuller, I.K., (1999) J. Magn. Magn. Mater., 192, p. 203 Berkowitz, A.E., Takano, K., (1999) J. Magn. Magn. Mater., 200, p. 552 Stamps, R.L., (2000) J. Phys. D: Appl. Phys., 33, p. R247 Kiwi, M., (2001) J. Magn. Magn. Mater., 234, p. 584 Sort, J., Nogués, J., Suriñach, S., Muñoz, J.S., Baró, M.D., Chappel, E., Dupont, F., Chouteau, G., (2001) Appl. Phys. Lett., 79, p. 1142 Sort, J., Suriñach, S., Muñoz, J.S., Baró, M.D., Nogués, J., Chouteau, G., Skumryev, V., Hadjipanayis, G., (2002) Phys. Rev. B, 65 Stoyanov, S., Skumryev, V., Zhang, Y., Huang, Y., Hadjipanayis, G.C., Nogués, J., (2003) J. Appl. 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J., 19, p. 4217 Schneider, V., Reinholdt, A., Kreibig, U., Weirich, T., Güntherodt, G., Beschoten, B., Tillmanns, A., Granitzer, P., (2006) Z. Phys. Chem., 220, p. 173 Vasilakaki, M., Trohidou, K.N., Nogués, J., (2015) Sci. Rep., 5, p. 9609 Nogués, J., Skumryev, V., Sort, J., Givord, D., (2006) Phys. Rev. Lett., 97 Margaris, G., Trohidou, K.N., Nogués, J., (2012) Adv. Mater., 24, p. 4331 Salazar-Alvarez, G., Sort, J., Suriñach, S., Baró, M.D., Nogués, J., (2007) J. Am. Chem. Soc., 129, p. 9102 Golosovsky, I.V., Salazar-Alvarez, G., López-Ortega, A., González, M.A., Sort, J., Estrader, M., Suriñach, S., Nogués, J., (2009) Phys. Rev. Lett., 102 López-Ortega, A., Tobia, D., Winkler, E., Golosovsky, I.V., Salazar-Alvarez, G., Estradé, S., Estrader, M., Nogués, J., (2010) J. Am. Chem. Soc., 132, p. 9398 Khurshid, H., Li, W., Chandra, S., Phan, M.-H., Hadjipanayis, G.C., Mukherjee, P., Srikanth, H., (2013) Nanoscale, 5, p. 7942 Lak, A., Kraken, M., Ludwig, F., Kornowski, A., Eberbeck, D., Sievers, S., Litterst, F.J., Schilling, M., (2013) Nanoscale, 5 Bodnarchuk, M.I., Kovalenko, M.V., Groiss, H., Resel, R., Reissner, M., Hesser, G., Lechner, R.T., Heiss, W., (2009) Small, 5, p. 2247 Berkowitz, A.E., Rodriguez, G.F., Hong, J.I., An, K., Hyeon, T., Agarwal, N., Smith, D.J., Fullerton, E.E., (2008) Phys. Rev. B, 77 Kavich, D.W., Dickerson, J.H., Mahajan, S.V., Hasan, S.A., Park, J.H., (2008) Phys. Rev. B, 78 Troitinño, N.F., Rivas-Murias, B., Rodríguez-González, B., Salgueiriño, V., (2014) Chem. Mater., 26, p. 5566 Liu, C., Cui, J., He, X., Shi, H., (2014) J. Nanopart. Res., 16, p. 2320 Wu, R., Ding, S., Lai, Y., Tian, G., Yang, J., (2018) Phys. Rev. B, 97 Hu, Y., Du, A., (2011) J. Appl. Phys., 110 de Julián Fernández, C., (2005) Phys. Rev. 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Cryst., 44, p. 1272 Yosida, K., (1996) Theory of Magnetism, Springer Series in Solid-State Sciences, 122. , . Springer, Berlin Tranchida, J., Plimpton, S.J., Thibaudeau, P., Thompson, A.P., (2018) J. Comp. Phys., 372, p. 406 Hohenberg, P., Kohn, W., (1964) Phys. Rev., 136, p. B864 Kohn, W., Sham, L.J., (1965) Phys. Rev., 140 Kresse, G., Hafner, J., (1993) Phys. Rev. B, 47, p. 558R Kresse, G., Hafner, J., (1993) Phys. Rev. B, 48 Kresse, G., Hafner, J., (1994) Phys. Rev. B, 49 Kresse, G., Furthmüller, J., (1996) Comput. Mat. Sci., 6, p. 15 Kresse, G., Furthmüller, J., (1996) Phys. Rev. B, 54 López-Moreno, S., Romero, A.H., Mejía-López, J., Muñoz, A., Roshchin, I.V., (2012) Phys. Rev. B, 85 Ebert, H., Ködderitzsch, D., (2011) J. Minár. Rep. Prog. Phys., 74 Krycka, K.L., Borchers, J.A., Laver, M., Salazar-Alvarez, G., López-Ortega, A., Estrader, M., Suriãch, S., Nogués, J., (2013) J. Appl. 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dc.rights.coar.fl_str_mv	http://purl.org/coar/access_right/c_16ec
rights_invalid_str_mv	http://purl.org/coar/access_right/c_16ec
dc.publisher.none.fl_str_mv	Wiley-VCH Verlag
dc.publisher.faculty.spa.fl_str_mv	Facultad de Ciencias Básicas
publisher.none.fl_str_mv	Wiley-VCH Verlag
dc.source.none.fl_str_mv	Advanced Materials Interfaces
institution	Universidad de Medellín
repository.name.fl_str_mv	Repositorio Institucional Universidad de Medellin
repository.mail.fl_str_mv	repositorio@udem.edu.co
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spelling	20202021-02-05T14:58:48Z2021-02-05T14:58:48Z21967350http://hdl.handle.net/11407/602210.1002/admi.202000862In 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. © 2020 WILEY-VCH Verlag GmbH & Co. KGaA, WeinheimengWiley-VCH VerlagFacultad de Ciencias Básicashttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85087915466&doi=10.1002%2fadmi.202000862&partnerID=40&md5=9430f18b65e6dd4d7e1036e1185cc836Meiklejohn, W.H., Bean, C.P., (1956) Phys. Rev., 102, p. 1413Dieny, B., Speriosu, V.S., Parkin, S.S.P., Gurney, B.A., Wilhoit, D.R., Mauri, D., (1991) Phys. Rev. B, 43, p. 1297Sort, J., Nogués, J., Amils, X., Suriñach, S., Muñoz, J.S., Baró, M.D., (1999) Appl. Phys. Lett., 75, p. 3177Nogués, J., Schuller, I.K., (1999) J. Magn. Magn. Mater., 192, p. 203Berkowitz, A.E., Takano, K., (1999) J. Magn. Magn. Mater., 200, p. 552Stamps, R.L., (2000) J. Phys. D: Appl. Phys., 33, p. R247Kiwi, M., (2001) J. Magn. Magn. Mater., 234, p. 584Sort, J., Nogués, J., Suriñach, S., Muñoz, J.S., Baró, M.D., Chappel, E., Dupont, F., Chouteau, G., (2001) Appl. Phys. Lett., 79, p. 1142Sort, J., Suriñach, S., Muñoz, J.S., Baró, M.D., Nogués, J., Chouteau, G., Skumryev, V., Hadjipanayis, G., (2002) Phys. Rev. B, 65Stoyanov, S., Skumryev, V., Zhang, Y., Huang, Y., Hadjipanayis, G.C., Nogués, J., (2003) J. Appl. Phys., 93, p. 7592Skumryev, V., Stoyanov, S., Zhang, Y., Hadjipanayis, G., Givord, D., Nogués, J., (2003) Nature, 423, p. 850Sort, J., Langlais, V., Doppiu, S., Dieny, B., Suriñach, S., Muñoz, J.S., Baró, M.D., Nogués, J., (2004) Nanotechnology, 15, p. S211López-Ortega, A., Estrader, M., Salazar-Alvarez, G., Roca, A.G., Nogués, J., (2015) Phys. Rep., 553, p. 1Nogués, J., Sort, J., Langlais, V., Skumryev, V., Suriñach, S., Muñoz, J.S., Baró, M.D., (2005) Phys. Rep., 422, p. 65Dieny, B., Speriosu, V.S., Parkin, S.S.P., Gurney, B.A., Baumgart, P., Wilhoit, D.R., (1991) J. Appl. Phys., 69, p. 4774Liu, X.S., Gu, B.X., Zhong, W., Jiang, H.Y., Du, Y.W., (2003) Appl. Phys. A, 77, p. 673Groza, I., Morel, R., Brenac, A., Beigne, C., Notin, L., (2011) IEEE Trans. Magn., 47, p. 3355Barbic, M., Scherer, A., (2005) Sol. State Nucl. Magn. Res., 28, p. 91Jeon, S.L., Chae, M.K., Jang, E.J., Lee, C., (2013) Chem. Eur. J., 19, p. 4217Schneider, V., Reinholdt, A., Kreibig, U., Weirich, T., Güntherodt, G., Beschoten, B., Tillmanns, A., Granitzer, P., (2006) Z. Phys. Chem., 220, p. 173Vasilakaki, M., Trohidou, K.N., Nogués, J., (2015) Sci. Rep., 5, p. 9609Nogués, J., Skumryev, V., Sort, J., Givord, D., (2006) Phys. Rev. Lett., 97Margaris, G., Trohidou, K.N., Nogués, J., (2012) Adv. Mater., 24, p. 4331Salazar-Alvarez, G., Sort, J., Suriñach, S., Baró, M.D., Nogués, J., (2007) J. Am. Chem. Soc., 129, p. 9102Golosovsky, I.V., Salazar-Alvarez, G., López-Ortega, A., González, M.A., Sort, J., Estrader, M., Suriñach, S., Nogués, J., (2009) Phys. Rev. Lett., 102López-Ortega, A., Tobia, D., Winkler, E., Golosovsky, I.V., Salazar-Alvarez, G., Estradé, S., Estrader, M., Nogués, J., (2010) J. Am. Chem. Soc., 132, p. 9398Khurshid, H., Li, W., Chandra, S., Phan, M.-H., Hadjipanayis, G.C., Mukherjee, P., Srikanth, H., (2013) Nanoscale, 5, p. 7942Lak, A., Kraken, M., Ludwig, F., Kornowski, A., Eberbeck, D., Sievers, S., Litterst, F.J., Schilling, M., (2013) Nanoscale, 5Bodnarchuk, M.I., Kovalenko, M.V., Groiss, H., Resel, R., Reissner, M., Hesser, G., Lechner, R.T., Heiss, W., (2009) Small, 5, p. 2247Berkowitz, A.E., Rodriguez, G.F., Hong, J.I., An, K., Hyeon, T., Agarwal, N., Smith, D.J., Fullerton, E.E., (2008) Phys. Rev. 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A, 31, p. 1695Advanced Materials Interfacescharge optimized many-body potentialexchange biasFeF2/Fe core/shell nanoparticlesinterface and surface structural relaxationMonte Carlomultiscaling methodologyCooling systemsMolecular dynamicsMonte Carlo methodsStructural relaxationBody-centered cubicCore/shell nanoparticlesCrystalline phaseExperimental systemFace-centered cubicFirst principles methodHysteresis behaviorNanoparticle systemsNanoparticlesStructural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell NanoparticlesArticleinfo:eu-repo/semantics/articlehttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Velásquez, E.A., Grupo Matbiom, Facultad de Ciencias Básicas, Universidad de Medellín, Cra. 87 30-65, Medellín, ColombiaMazo-Zuluaga, J., Grupo de Instrumentación Científica y Microelectrónica, Grupo de Estado Sólido, IF-FCEN, Universidad de Antioquia UdeA, Cl. 70 52-21, Medellín, ColombiaTangarife, E., Centro de Nanotecnología Aplicada, Facultad de Ciencias, Universidad Mayor, San Pio X 2422, Santiago, ChileMejía-López, J., Facultad de Física, Centro de Investigación en Nanotecnología y Materiales Avanzados CIEN-UC, Pontificia Universidad Católica de Chile, CEDENNA, Av. Vicuña Mackenna 4860, Santiago, Chilehttp://purl.org/coar/access_right/c_16ecVelásquez E.A.Mazo-Zuluaga J.Tangarife E.Mejía-López J.11407/6022oai:repository.udem.edu.co:11407/60222021-02-05 09:58:48.856Repositorio Institucional Universidad de Medellinrepositorio@udem.edu.co

Structural Relaxation and Crystalline Phase Effects on the Exchange Bias Phenomenon in FeF2/Fe Core/Shell Nanoparticles

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