Выпуски МФиНТ »  Том 45, выпуск 9

Electronic Structure and X-ray Magnetic Circular Dichroism in A-site ordered perovskite CaCo$_{3}$V$_{4}$O$_{12}$

D. V. Mazur$^{1}$, L. V. Bekenov$^{1}$, B. Kh. Zhuravlov$^{1}$, S. V. Mokliak$^{1}$, Yu. M. Kucherenko$^{1}$, V. M. Antonov$^{1,2}$

$^{1}$Институт металлофизики им. Г. В. Курдюмова НАН Украины, бульв. Академика Вернадского, 36, 03142 Киев, Украина
$^{2}$Max Planck Institute for Solid State Research, 1 Heisenbergstr Str, D-70569 Stuttgart, Germany

Получена: 01.09.2023; окончательный вариант - 22.09.2023. Скачать: PDF

We are studied the electronic and magnetic properties of the A-site ordered perovskite CaCo$_{3}$V$_{4}$O$_{12}$ within the density-functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb correlations (GGA + $U$) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital method of band-structure calculation. The x-ray absorption spectra and x-ray magnetic circular dichroism at the Ca, Co, and V $K$-edges are investigated theoretically. The effect of the electric quadrupole $E_{2}$ transitions and magnetic dipole $M_{1}$ transitions are analysed. The calculated results are in good agreement with experimental data.

Ключевые слова: electronic band structure, magnetic moment, GGA, x-ray absorption spectra, x-ray magnetic circular dichroism, double perovskites.

URL: https://mfint.imp.kiev.ua/ru/abstract/v45/i09/1067.html

PACS: 71.15.Mb, 71.20.Ps, 75.50.Ee, 78.20.Fm, 78.20.Ls, 78.70.Dm, 81.05.Zx

ЦИТИРОВАННАЯ ЛИТЕРАТУРА
  1. G. H. Jonker and J. H. van Santen, Physica, 16, Iss. 3: 337 (1950). Crossref
  2. E. O. Wollan and W. C. Koehler, Phys. Rev., 100: 545 (1955).
  3. J. B. Goodenough, Phys. Rev., 100, 564 (1955). Crossref
  4. M. Mochizuki and M. Imada, New J. Phys., 6: 154 (2004). Crossref
  5. M. Imada, A. Fujimori, and Y. Tokura, Rev. Mod. Phys., 70: 1039 (1998). Crossref
  6. A. M. Glazer, Acta Cryst. B, 28: 3384 (1972). Crossref
  7. C. J. Howard and H. T. Stokes, Acta Cryst. B, 54: 782 (1998). Crossref
  8. H. W. Eng, P. W. Barnes, B. M. Auer, and P. M. Woodward, J. Solid State Chem., 175: 94 (2003). Crossref
  9. Beom Hyun Kim and B. I. Min, Phys. Rev. B, 80: 064416 (2009).
  10. A. Deschanvres, B. Raveau, and F. Tollemer, Bull. Soc. Chim. Fr., 11: 4077 (1967) (in French).
  11. M. Marezio, P. D. Dernier, J. Chenavas, and J. C. Joubert, J. Solid State Chem., 6: 16 (1973). Crossref
  12. C. C. Homes, T. Vogt, S. M. Shapiro, S. Wakimoto, and A. P. Ramirez, Science, 293: 673 (2001). Crossref
  13. Y. W. Long, N. Hayashi, T. Saito, M. Azuma, S. Muranaka, and Y. Shimakawa, Nature, 458: 60 (2009). Crossref
  14. R. D. Johnson, L. C. Chapon, D. D. Khalyavin, P. Manuel, P. G. Radaelli, and C. Martin, Phys. Rev. Lett., 108: 067201 (2012). Crossref
  15. Y Shimakawa, Inorg. Chem., 47: 8562 (2008). Crossref
  16. H. Shiraki, T. Saito, M. Azuma, and Y. Shimakawa, J. Phys. Soc. Jpn., 77: 064705 (2008). Crossref
  17. S. V. Ovsyannikov, E. Bykova, A. Pakhomova, D. P. Kozlenko, M. Bykov, S. E. Kichanov, N. V. Morozova, I. V. Korobeinikov, F. Wilhelm, A. Rogalev, A. A. Tsirlin, A. V. Kurnosov, Y. G. Zainulin, N. I. Kadyrova, A. P. Tyutyunnik, and L. Dubrovinsky, Inorg. Chem., 56: 6251 (2017). Crossref
  18. C. T. G. Petit, R. Lan, P. I. Cowin, J. T. S. Irvine, and S. Tao, J. Mater. Chem., 21: 525 (2011). Crossref
  19. S. V. Ovsyannikov, Y. G. Zainulin, N. I. Kadyrova, A. P. Tyutyunnik, A. S. Semenova, D. Kasinathan, A. A. Tsirlin, N. Miyajima, and A. E. Karkin, Inorg. Chem., 52: 11703 (2013). Crossref
  20. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B, 44: 943 (1991). Crossref
  21. G. Y. Guo, H. Ebert, W. M. Temmerman, and P. J. Durham, Phys. Rev. B, 50: 3861 (1994). Crossref
  22. V. Antonov, B. Harmon, and A. Yaresko, Electronic Structure and Magneto-Optical Properties of Solids (Dordrecht: Springer: 2004).
  23. E. Arola, M. Horne, P. Strange, H. Winter, Z. Szotek, and W. M. Temmerman, Phys. Rev. B, 70: 235127 (2004). Crossref
  24. H. B. Rhee and W. E. Pickett, Phys. Rev. B, 90: 205119 (2014).
  25. I. Leonov, A. N. Yaresko, V. N. Antonov, U. Schwingenschlögl, V. Eyert, and V. I. Anisimov, J. Phys.: Condens. Matter, 18: 10955 (2006). Crossref
  26. V. N. Antonov, B. N. Harmon, A. N. Yaresko, and A. P. Shpak, Phys. Rev. B, 75: 184422 (2007). Crossref
  27. V. N. Antonov, A. N. Yaresko, and O. Jepsen, Phys. Rev. B, 81: 075209 (2010). Crossref
  28. B. J. Ruck, H. J. Trodahl, J. H. Richter, J. C. Cezar, F. Wilhelm, A. Rogalev, V. N. Antonov, Binh Do Le, and C. Meyer, Phys. Rev. B, 83: 174404 (2011).
  29. O. Krogh Andersen, Phys. Rev. B, 12: 3060 (1975). Crossref
  30. V. V. Nemoshkalenko, A. E. Krasovskii, V. N. Antonov, Vl. N. Antonov, U. Fleck, H. Wonn, and P. Ziesche, Phys. status solidi (b), 120: 283 (1983). Crossref
  31. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77: 3865 (1996). Crossref
  32. P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B, 49: 16223 (1994). Crossref
  33. A. N. Yaresko, V. N. Antonov, and P. Fulde, Phys. Rev. B, 67: 155103 (2003).
  34. J. L. Campbell and Tibor Papp, At. Data Nucl. Data Tables, 77: 1 (2001). Crossref
  35. H. Ebert, J. Phys.: Condens. Matter, 1: 9111 (1989). Crossref

Лицензия Creative Commons
Эта статья доступна по Лицензии Creative Commons “Attribution-NoDerivatives” («атрибуция — без производных статей») 4.0 Всемирная
© 2000–2023 «Институт металлофизики им. Г. В. Курдюмова НАН Украины»