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Spin-polaron formation and magnetic state diagram in La-doped CaMnO3

N. Bondarenko1, Y. Kvashnin1, J. Chico1, A. Bergman1, O. Eriksson1, and N. V. Skorodumova1,2

  • 1Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, Box 516, 75121 Uppsala, Sweden
  • 2Multiscale Materials Modelling, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden

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Phys. Rev. B 95, 220401(R) – Published 7 June, 2017

DOI: https://doi.org/10.1103/PhysRevB.95.220401

Abstract

LaxCa1−xMnO3 (LCMO) has been studied in the framework of density functional theory (DFT) using Hubbard-U correction. We show that the formation of spin polarons of different configurations is possible in the G-type antiferromagnetic phase. We also show that the spin-polaron (SP) solutions are stabilized due to an interplay of magnetic and lattice effects at lower La concentrations and mostly due to the lattice contribution at larger concentrations. Our results indicate that the development of SPs is unfavorable in the C- and A-type antiferromagnetic phases. The theoretically obtained magnetic state diagram is in good agreement with previously reported experimental results.

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References (40)

  1. A. Moreo, S. Yunoki, and E. Dagotto, Science 283, 2034 (1999).
  2. J. H. Jung, K. H. Kim, D. J. Eom, T. W. Noh, E. J. Choi, J. Yu, Y. S. Kwon, and Y. Chung, Phys. Rev. B 55, 15489 (1997).
  3. H. A. Kramers, Physica 1, 825 (1934); P. W. Anderson, Phys. Rev. 79, 350 (1950); J. B. Goodenough, ibid. 100, 564 (1955).
  4. C. Zener, Phys. Rev. 82, 403 (1951); P. W. Anderson and H. Hasegawa, ibid. 100, 675 (1955); P.-G. de Gennes, ibid. 118, 141 (1960).
  5. C. Herring, in Magnetism, edited by J. Rado and H. Suhl (Academic Press, New York, 1965), Vol. 2.
  6. H. Meskine and S. Satpathy, J. Phys.: Condens. Matter 17, 1889 (2005).
  7. Y. R. Chen and P. B. Allen, Phys. Rev. B 64, 064401 (2001).
  8. N. Bondarenko, O. Eriksson, and N. V. Skorodumova, Phys. Rev. B 89, 125118 (2014).
  9. S. Arapan, S. I. Simak, and N. V. Skorodumova, Phys. Rev. B 91, 125108 (2015).
  10. D. R. Yakovlev and W. Ossau, Springer Ser. Mater. Sci. 144, 221 (2010).
  11. D. Emin, Polarons (Cambridge University Press, Cambridge, 2013).
  12. H. Meskine, T. Saha-Dasgupta, and S. Satpathy, Phys. Rev. Lett. 92, 056401 (2004).
  13. P. N. Santhosh, J. Goldberger, P. M. Woodward, T. Vogt, W. P. Lee, and A. J. Epstein, Phys. Rev. B 62, 14928 (2000).
  14. C. D. Ling, E. Granado, J. J. Neumeier, J. W. Lynn, and D. N. Argyriou, Phys. Rev. B 68, 134439 (2003).
  15. C. Chiorescu, J. J. Neumeier, and J. L. Cohn, Phys. Rev. B 73, 014406 (2006).
  16. J. J. Neumeier and J. L. Cohn, Phys. Rev. B 61, 14319 (2000).
  17. J. Lan, Y. Lin, A. Mei, C. Nan, Y. Liu, B. Zhang, and J. Li, J. Mater. Sci. Technol. 25, 535 (2009).
  18. J. L. Cohn and J. J. Neumeier, Phys. Rev. B 66, 100404(R) (2002).
  19. E. Granado, N. O. Moreno, H. Martinho, A. García, J. A. Sanjurjo, I. Torriani, C. Rettori, J. J. Neumeier, and S. B. Oseroff, Phys. Rev. Lett. 86, 5385 (2001).
  20. R. Cortés-Gil, J. M. Alonso, J. M. Rojo, A. Hernando, M. Vallet-Regí, M. L. Ruiz-González, and J. M. González-Calbet, Chem. Mater. 20, 3398 (2008).
  21. Y. Wang and H. J. Fan, Phys. Rev. B 83, 224409 (2011).
  22. A. L. Cornelius, B. E. Light, and J. J. Neumeier, Phys. Rev. B 68, 014403 (2003).
  23. E. Granado, C. D. Ling, J. J. Neumeier, J. W. Lynn, and D. N. Argyriou, Phys. Rev. B 68, 134440 (2003).
  24. C. D. Ling, E. Granado, J. J. Neumeier, J. W. Lynn, and D. N. Argyriou, J. Magn. Magn. Mater. 272–276, 246 (2004).
  25. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994); G. Kresse and D. Joubert, ibid. 59, 1758 (1999).
  26. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
  27. G. Kresse and J. Hafner, Phys. Rev. B 47, 558(R) (1993); 49, 14251 (1994); G. Kresse and J. Furthmuler, Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996).
  28. N. Bondarenko, O. Eriksson, and N. V. Skorodumova, Phys. Rev. B 92, 165119 (2015).
  29. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998).
  30. M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005).
  31. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 52, R5467(R) (1995).
  32. B. Himmetoglu, A. Floris, S. de Gironcoli, and M. Cococcioni, Int. J. Quantum Chem. 114, 14 (2014).
  33. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991).
  34. Z. Popović and S. Satpathy, Phys. Rev. Lett. 88, 197201 (2002).
  35. J. Hong, A. Stroppa, J. Íñiguez, S. Picozzi, and D. Vanderbilt, Phys. Rev. B 85, 054417 (2012).
  36. U. Aschauer, R. Pfenninger, S. M. Selbach, T. Grande, and N. A. Spaldin, Phys. Rev. B 88, 054111 (2013).
  37. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003); J. Heyd and G. E. Scuseria, ibid. 120, 7274 (2004).
  38. The test calculations with hybrid functional were performed for a smaller unit cell (1 La, 15 Ca, 16 Mn, and 48 O atoms).
  39. The contributions vary with the SP size being much larger for 17- and 21-site configurations than for 7-site and 12-site SPs. If the curves are normalized by the corresponding number of sites in each polaron they become much closer to each other but show the same general trend. We also note that the total energy calculated for each La concentration would slightly depend on La and polaron distributions in the supercell. Our tests show that the energy variation can be up to 10–15 meV/La.
  40. E. O. Wollan and W. C. Koehler, Phys. Rev. 100, 545 (1955).

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Phys. Rev. B 95, 220401(R)– Published 7 June, 2017
  • Received 10 July 2016

©2017 American Physical Society

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