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First Principle Study of the Structural, Electronic and Magnetic Properties of MgO Nanolayers on Fe Substrate

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Abstract

We have investigated the structural, electronic, and magnetic properties of MgO nanolayers with two different nanolayer thicknesses (1.5 nm and 1.75 nm) on a Fe substrate. The calculated results in this paper were obtained using the density functional theory (DFT) within the generalized gradient approximation (GGA). The total energies as a function of volume are calculated and thereby the lattice parameters, bulk moduli of MgO nanolayers with two different thicknesses have been calculated. The effects of surface atoms and Fe substrate atoms on physical properties of these nanolayers have been analyzed using the calculated total and partial electron density of states in its ferromagnetic phase. The spin-polarized density of states of MgO shows that this compound is an insulator in the nonmagnetic phase. MgO nanolayers on Fe substrate are metal in the ferromagnetic phase. The magnetic properties of surface atoms and Fe substrate atoms have been investigated and compared with bulk. Furthermore, the effect of hydrostatic pressure on the total and local magnetic moment of these nanolayers has been investigated.

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References

  1. de Boer, P.K., de Groot, R.A.: J. Phys. Condens. Matter 10, 10241–10248 (1998)

    Article  Google Scholar 

  2. Skorodumova, N.V., Hermansson, K., Johansson, B.: Phys. Rev. B 72, 125414 (2005)

    Article  ADS  Google Scholar 

  3. Leone, M., R.: Wide band gap engineering of magnesium oxide–zinc oxide II–VI semiconductors. Northern Arizona University, May (2006)

  4. Whitesides, G.M., Grzyboski, B.: Science 295, 2418–2421 (2002)

    Article  ADS  Google Scholar 

  5. Hohenberg, P., Kohn, W.: Phys. Rev. 136, B864–B871 (1964)

    Article  MathSciNet  ADS  Google Scholar 

  6. Kohn, W., Shom, L.J.: Phys. Rev. 140, A1133–A1138 (1965)

    Article  ADS  Google Scholar 

  7. Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  8. Autès, G., Mathon, J., Umerski, A.: Phys. Rev. B 80, 024415 (2009)

    Article  ADS  Google Scholar 

  9. Serin, V., Andrieu, S., Serra, R., Bonell, F., Tiusan, C., Calmels, L., Varela, M., Pennycook, S.J., Snoeck, E., Walls, M., Colliex, C.: Phys. Rev. B 79, 144413 (2009)

    Article  ADS  Google Scholar 

  10. Anderson, O.K.: Phys. Rev. B 12, 3060 (1975)

    Article  ADS  Google Scholar 

  11. Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: Computer code WIEN2k, an augmented plane wave + local orbitals program for calculating crystal properties. Karlheinz Schwarz, Techn. Universität Wien, Wien, Austria (2001)

  12. Ashcroft, N.W., Mermin, N.D.: Solid State Physics. Harcourt College, Fort Worth (1975)

    Google Scholar 

  13. Murnaghan, F.D.: Phys. Rev. 35, 763–777 (1930)

    Article  ADS  MATH  Google Scholar 

  14. Blaha, P., Singh, D., Sorantin, P.I.: Phys. Rev. B 46, 1321–1325 (1992)

    Article  ADS  Google Scholar 

  15. Engel, E., Vosko, S.H.: Phys. Rev. B 50, 10498 (1994)

    Article  ADS  Google Scholar 

  16. Dufek, P., Blaha, P., Schwarz, K.: Phys. Rev. B 50, 7279 (1994)

    Article  ADS  Google Scholar 

  17. Li, C., Freeman, A.J.: Phys. Rev. B 43, 780–787 (1991)

    Article  ADS  Google Scholar 

Download references

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Authors and Affiliations

  1. Department of Physics, Science and Research Branch, Islamic Azad University, Fars, Iran

    N. Makaremi

  2. Department of Physics, Faculty of Science, University of Isfahan, Isfahan, Iran

    Z. Nourbakhsh

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  1. N. Makaremi
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  2. Z. Nourbakhsh
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Correspondence to N. Makaremi.

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Makaremi, N., Nourbakhsh, Z. First Principle Study of the Structural, Electronic and Magnetic Properties of MgO Nanolayers on Fe Substrate. J Supercond Nov Magn 26, 819–824 (2013). https://doi.org/10.1007/s10948-012-1991-5

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  • DOI: https://doi.org/10.1007/s10948-012-1991-5

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