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Bidimensional perovskite systems for spintronic applications

Journal of Molecular Modeling volume 23, Article number: 322 (2017) Cite this article

Abstract

The half-metallic behavior of the perovskite Sr2FeMoO6 (SFMO) suggests that this material could be used in spintronic applications. Indeed, SFMO could be an attractive material for multiple applications due to the possibility that its electronic properties could be changed by modifying its spatial confinement or the relative contents of its constituent transition metals. However, there are no reports of theoretical studies on the properties of confined SFMOs with different transition metal contents. In this work, we studied the electronic properties of SFMO slabs using spin-polarized first-principles density functional theory along with the Hubbard-corrected local density approximation and a supercell scheme. We modeled three insulated SFMO slabs with Fe:Mo atomic ratios of 1:1, 1:0, and 0:1; all with free surfaces parallel to the (001) crystal plane. The results show that the half-metallicity of the SFMO is lost upon confinement and the material becomes a conductor, regardless of the ratio of Fe to Mo. It was also observed that the magnetic moment of the slab is strongly influenced by the oxygen atoms. These results could prove useful in attempts to apply SFMOs in fields other than spintronics.

Losing the metallic behaviour: density of states changes, around the Fermi level, due to the Fe/Mo ratio for bidimensional perovskite systems

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References

  1. Harneaga L et al. (2014) Low-field magnetoresistance up to 400K in double perovskite Sr2FeMoO6 synthesized by a citrate route. J Solid State Chem 211:219–226. https://doi.org/10.1016/j.jssc.2014.01.001

  2. Saloaro M et al. (2016) Toward versatile Sr2FeMoO6-based spintronics by exploiting nanoscale defects. Appl Matter Interfaces 8:20440–20447. https://doi.org/10.1021/acsami.6b04132

  3. Zhang Y et al. (2016) The structural, electronic, and magnetic properties of the stoichiometric (001) surface of double perovskite Sr2FeMoO6. Surf Interface Anal 48:1040–1047. https://doi.org/10.1002/sia.6020

  4. Fert A (2008) Nobel Lecture: Origin, development, and future of spintronics. Rev Mod Phys 80:1517–1530. https://doi.org/10.1103/RevModPhys.80.1517

  5. Ajayan P et al. (2016) Two-dimensional van der Waals materials. Phys Today 69(9):38–44. https://doi.org/10.1063/PT.3.3297

  6. Miller JL (2017) Ferromagnetism found in two-dimensional materials. Phys Today 70(7):16–19. https://doi.org/10.1063/PT.3.3613

  7. Kalanda NA et al. (2016) Magnetic and magnetoresistive properties of Al2O3–Sr2FeMoO6–δ–Al2O3 nanoheterostructures. Phys Solid State 58(2):351–359. https://doi.org/10.1134/S1063783416020128

  8. Kumar N et al. (2014) Room temperature magnetoresistance in Sr2FeMoO6/SrTiO3/Sr2FeMoO6 trilayer devices. J Phys D Appl Phys 47:065006. https://doi.org/10.1088/0022-3727/47/6/065006

  9. Saloaro M et al. (2016) Toward versatile Sr2FeMoO6-based spintronics by exploiting nanoscale defects. ACS Appl Mater Interfaces 8:20440–20447. https://doi.org/10.1021/acsami.6b04132

  10. Hirohata A et al. (2015) Roadmap for emerging materials for spintronic device applications. IEEE Trans Magn 51(10). doi:https://doi.org/10.1109/TMAG.2015.2457393

  11. Reji T et al. (2010) Multiferroic thin-film integration onto semiconductor devices. J Phys Condens Matter 22:1–17. https://doi.org/10.1088/0953-8984/22/42/423201

  12. Solignac A et al. (2011) Magnetic tunnels junctions for all-oxide spin valves devices. J Phys Conf Ser 303:1–6. https://doi.org/10.1088/1742-6596/303/1/012059

  13. Ceperley DM, Alder BJ (1980) Ground state of the electron gas by a stochastic method. Phys Rev Lett 45:566–569

  14. Perdew JP, Zunger A (1982) Self-interaction correction to density-functional approximations for many-electron systems. Phys Rev B 23:5048–5079

  15. Vanderbilt D (1990) Soft self consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 41(11):7892–7895. https://doi.org/10.1103/PhysRevB.41.7892

  16. Pfrommer BG et al. (1997) Relaxation of crystals with the quasi-Newton method. J Comput Phys 131(1):233–240. https://doi.org/10.1006/jpch.1996.5612

  17. Pilo J et al. (2015) Electronic properties and magnetic moment distribution on perovskite type slabs: Sr2FeMoO6, SrFeO3 and SrMoO3. Phys Procedia 75:1035–1040. https://doi.org/10.1016/j.phpro.2015.12.172

  18. Pilo J et al. (2016) Perovskite-type thin slabs: a first-principles study of their magnetic and electronic properties. IEEE Magn Lett 7:1–3. https://doi.org/10.1109/LMAG.2016.2604216

  19. Carvajal E et al. (2012) First-principles study of Fe-Mo double perovskites. Rev Mex Fis S 58:171–173

  20. Bugaris DE et al. (2004) Investigation of the high-temperature redox chemistry of Sr2Fe1.5Mo0.5O6-δ via in situ neutron diffraction. J Mater Chem A 2:4045–4054. https://doi.org/10.1039/c3ta14913g

  21. Segall MD et al. (1996) Population analysis of plane-wave electronic structure calculations of bulk materials. Phys Rev B 54(23):16317–16320. https://doi.org/10.1103/PhysRevB.54.16317

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Acknowledgments

This work was partially supported by the projects SIP-2016-1770 (multidisciplinary) and SIP-2017-0885 from Instituto Politécnico Nacional. J. Pilo wishes to acknowledge a scholarship from Consejo Nacional de Ciencia y Tecnología (CONACyT).

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  1. Instituto Politécnico Nacional, ESIME-Culhuacán, Av. Santa Ana 1000, C.P. 04430, Ciudad de México, Mexico

    Jorge Pilo, Álvaro Miranda, Alejandro Trejo, Eliel Carvajal & Miguel Cruz-Irisson

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  1. Jorge Pilo
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  2. Álvaro Miranda
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  3. Alejandro Trejo
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  4. Eliel Carvajal
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  5. Miguel Cruz-Irisson
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Correspondence to Eliel Carvajal.

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This paper belongs to Topical Collection QUITEL 2016

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Pilo, J., Miranda, Á., Trejo, A. et al. Bidimensional perovskite systems for spintronic applications. J Mol Model 23, 322 (2017). https://doi.org/10.1007/s00894-017-3483-9

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  • DOI: https://doi.org/10.1007/s00894-017-3483-9

Keywords

  • Spintronics
  • Slabs
  • Half-metallic
  • Perovskites