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Calculated Drude weight and optical gap across the metal–insulator transition in the RVO3 series (R = Sr, Ca, La, Y)

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Abstract

We studied the changes in the optical properties of the RVO3 series (R = Sr, Ca, La, Y) using band structure calculations. These oxides present a transition from a non-magnetic metallic phase in SrVO3–CaVO3, to an antiferromagnetic insulator state in LaVO3–YVO3. The standard LDA and GGA approach to DFT fails to reproduce the observed band gap in the LaVO3–YVO3 insulating compounds. We show here that the use of the modified Becke-Johnson exchange potential in the calculation of the optical properties solves this problem. In particular, the optical conductivity of the metallic SrVO3–CaVO3 oxides exhibits a Drude contribution, whereas the insulating LaVO3–YVO3 materials reflects the opening of the optical gap. We also show that the calculated optical conductivity of these materials is in good agreement with previous experimental results.

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References

  1. E. Dagotto, Rev. Mod. Phys. 66, 763 (1994)

    Article  ADS  Google Scholar 

  2. J.M.D. Coey, M. Viret, S. von Molnár, Adv. Phys. 48, 167 (1999)

    Article  ADS  Google Scholar 

  3. M. Imada, A. Fujimori, Y. Tokura, Rev. Mod. Phys. 70, 1039 (1998)

    Article  ADS  Google Scholar 

  4. F. Tran, P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)

    Article  ADS  Google Scholar 

  5. H. Makino, I.H. Inoue, M.J. Rozenberg, I. Hase, Y. Aiura, S. Onari, Phys. Rev. B 58, 4384 (1998)

    Article  ADS  Google Scholar 

  6. T. Hisa Arima, Y. Tokura, J. Phys. Soc. Jpn. 64, 2488 (1995)

    Article  ADS  Google Scholar 

  7. J. Fujioka, S. Miyasaka, Y. Tokura, Phys. Rev. Lett. 97, 196401 (2006)

    Article  ADS  Google Scholar 

  8. M. Kasuya, Y. Tokura, T. Arima, H. Eisaki, S. Uchida, Phys. Rev. B 47, 6197 (1993)

    Article  ADS  Google Scholar 

  9. J. Fujioka, S. Miyasaka, Y. Tokura, Phys. Rev. B 77, 144402 (2008)

    Article  ADS  Google Scholar 

  10. H.F. Pen, M. Abbate, A. Fuijmori, Y. Tokura, H. Eisaki, S. Uchida, G.A. Sawatzky, Phys. Rev. B 59, 7422 (1999)

    Article  ADS  Google Scholar 

  11. Z. Fang, N. Nagaosa, K. Terakura, Phys. Rev. B 67, 035101 (2003)

    Article  ADS  Google Scholar 

  12. R.J.O. Mossanek, M. Abbate, P.T. Fonseca, A. Fujimori, H. Eisaki, S. Uchida, Y. Tokura, Phys. Rev. B 80, 195107 (2009)

    Article  ADS  Google Scholar 

  13. J.M. Tomczak, M. Casula, T. Miyake, F. Aryasetiawan, S. Biermann, Europhys. Lett. 100, 67001 (2012)

    Article  ADS  Google Scholar 

  14. I.A. Nekrasov, N.S. Pavlov, M.V. Sadovskii, J. Exp. Theor. Phys. 116, 620 (2013)

    Article  ADS  Google Scholar 

  15. W. Kohn, L.J. Sham, Phys. Rev. A 140, 1133 (1965)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  17. M. Rashid, Z. Abbas, M. Yaseen, Q. Afzal, A. Mahmood, S.M. Ramay, J. Superconduct. Novel Magn. 30, 3129 (2017)

    Article  Google Scholar 

  18. Q. Mahmood, S. Ali, M. Hassan, A. Laref, Mater. Chem. Phys. 211, 428 (2018)

    Article  Google Scholar 

  19. A. Sekiyama, H. Fujiwara, S. Imada, S. Suga, H. Eisaki, S.I. Uchida, K. Takegahara, H. Harima, Y. Saitoh, I.A. Nekrasov et al., Phys. Rev. Lett. 93, 156402 (2004)

    Article  ADS  Google Scholar 

  20. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz,WIEN2K, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria, 2001)

  21. G.K.H. Madsen, P. Blaha, K. Schwarz, E. Sjöstedt, L. Nordström, Phys. Rev. B 64, 195134 (2001)

    Article  ADS  Google Scholar 

  22. J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, Phys. Rev. Lett. 100, 136406 (2008)

    Article  ADS  Google Scholar 

  23. A.D. Becke, E.R. Johnson, J. Chem. Phys. 124, 221101 (2006)

    Article  ADS  Google Scholar 

  24. A.D. Becke, M.R. Roussel, Phys. Rev. A 39, 3761 (1989)

    Article  ADS  Google Scholar 

  25. J. Varignon, N.C. Bristowe, E. Bousquet, P. Ghosez, Sci. Reports 5, 15364 (2015)

    Article  ADS  Google Scholar 

  26. S. Miyasaka, Y. Okimoto, M. Iwama, Y. Tokura, Phys. Rev. B 68, 100406 (2003)

    Article  ADS  Google Scholar 

  27. R.J.O. Mossanek, M. Abbate, T. Yoshida, A. Fujimori, Y. Yoshida, N. Shirakawa, H. Eisaki, S. Kohno, F.C. Vicentin, Phys. Rev. B 78, 075103 (2008)

    Article  ADS  Google Scholar 

  28. P.E. Blöchl, O. Jepsen, O.K. Andersen, Phys. Rev. B 49, 16223 (1994)

    Article  ADS  Google Scholar 

  29. N. Ashcroft, N. Mermin,Solid State Physics (Saunders College, Philadelphia, 1976)

  30. R. Abt, C. Ambrosch-Draxl, P. Knoll, Physica B 194–196, 1451 (1994)

    Article  ADS  Google Scholar 

  31. C. Ambrosch-Draxl, J.O. Sofo, Comput. Phys. Commun. 175, 1 (2006)

    Article  ADS  Google Scholar 

  32. A.V. Mahajan, D.C. Johnston, D.R. Torgeson, F. Borsa, Phys. Rev. B 46, 10966 (1992)

    Article  ADS  Google Scholar 

  33. M. Reehuis, C. Ulrich, P. Pattison, B. Ouladdiaf, M.C. Rheinstädter, M. Ohl, L.P. Regnault, M. Miyasaka, Y. Tokura, B. Keimer, Phys. Rev. B 73, 094440 (2006)

    Article  ADS  Google Scholar 

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Author notes

  1. Eduardo Bonini Guedes

    Present address: Present addresses: Institut de Physique, École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland

Authors and Affiliations

  1. Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, 81531-980, Curitiba, PR, Brazil

    Samuel Domenech, Henrique Perin Martins, Eduardo Bonini Guedes, Rodrigo Jose Ochekoski Mossanek & Miguel Abbate

  2. Swiss Light Source, Paul Scherrer Institut, 5232, Villigen, Switzerland

    Eduardo Bonini Guedes

Authors
  1. Samuel Domenech
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  2. Henrique Perin Martins
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  3. Eduardo Bonini Guedes
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  4. Rodrigo Jose Ochekoski Mossanek
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  5. Miguel Abbate
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Correspondence to Miguel Abbate.

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Domenech, S., Martins, H.P., Guedes, E.B. et al. Calculated Drude weight and optical gap across the metal–insulator transition in the RVO3 series (R = Sr, Ca, La, Y). Eur. Phys. J. B 92, 169 (2019). https://doi.org/10.1140/epjb/e2019-100187-3

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  • DOI: https://doi.org/10.1140/epjb/e2019-100187-3

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