- Physical Review Journals
All JournalsPhysics Magazine

Physical Review Materials

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Open Access

Prediction of half-metallic ferrimagnetic quadruple perovskites ACu3Fe2Re2O12 (A=Ca, Sr, Ba, Pb, Sc, Y, La) with high Curie temperatures

Duo Wang1, Monirul Shaikh2, Saurabh Ghosh2, and Biplab Sanyal1,*

  • 1Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala, Sweden
  • 2Department of Physics and Nanotechnology and SRM Research Institute, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

  • *Corresponding author: Biplab.Sanyal@physics.uu.se
PDF

Phys. Rev. Materials 5, 054405 – Published 11 May, 2021

DOI: https://doi.org/10.1103/PhysRevMaterials.5.054405

Abstract

A- and B-site ordered quadruple perovskites with the chemical formula AA3′B2B2′O12 can form with 1:3 ratio at the A site. A unique feature of this specially ordered perovskite is that three different atomic sites (A′, B, and B′ sites) can all accommodate magnetic transition metals. As a consequence, multiple magnetic and electronic interactions can occur at A′, B, and/or B′ sites, giving rise to a series of intriguing physical phenomena. CaCu3Fe2Re2O12 is a good example, which shows half-metallic electronic structure, large magnetization, and a very high Curie temperature. Here we investigated a series of ferrimagnetic (FiM) compounds ACu3Fe2Re2O12 (A=Ca, Sr, Ba, Pb, Sc, Y, La) by using density functional theory and Monte Carlo simulations. We found that all compounds with A2+ ions exhibit high Curie temperatures (above 405 K), and the compounds with A3+ substitution yield even higher TC (above 502 K). By examining interatomic exchange parameters, we found that the antiferromagnetic exchange couplings between Re and Cu as well as Re and Fe are responsible for this very high Curie temperature. For the compounds with A3+ substitution, electron doping in bands around the Fermi level dominated by the Re ions strengthens the Re-Cu, Re-Fe, and Re-Re exchange interactions, which cause an increase in the critical temperature. Finally, we calculated the formation energies of the quadruple perovskites with respect to the possible decomposition pathways and have found that the values are reasonable for the synthesis of these compounds under the conditions of high pressure and high temperature. In summary, this work demonstrates a design strategy of enhancing the spin ordering temperature by replacing A-site nonmagnetic ions.

View figure in article

Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (36)

  1. K.-I. Kobayashi, T. Kimura, H. Sawada, K. Terakura, and Y. Tokura, Nature (London) 395, 677 (1998).
  2. K.-I. Kobayashi, T. Kimura, Y. Tomioka, H. Sawada, K. Terakura, and Y. Tokura, Phys. Rev. B 59, 11159 (1999).
  3. W. Westerburg, O. Lang, C. Ritter, C. Felser, W. Tremel, and G. Jakob, Solid State Commun. 122, 201 (2002).
  4. E. Granado, Q. Huang, J. W. Lynn, J. Gopalakrishnan, R. L. Greene, and K. Ramesha, Phys. Rev. B 66, 064409 (2002).
  5. J. M. De Teresa, D. Serrate, J. Blasco, M. R. Ibarra, and L. Morellon, Phys. Rev. B 69, 144401 (2004).
  6. C. Azimonte, J. C. Cezar, E. Granado, Q. Huang, J. W. Lynn, J. C. P. Campoy, J. Gopalakrishnan, and K. Ramesha, Phys. Rev. Lett. 98, 017204 (2007).
  7. P. Majewski, S. Geprägs, A. Boger, M. Opel, L. Alff, and R. Gross, J. Magn. Magn. Mater. 290, 1154 (2005).
  8. S. Geprägs, P. Majewski, R. Gross, C. Ritter, and L. Alff, J. Appl. Phys. 99, 08J102 (2006).
  9. W.-T. Chen, M. Mizumaki, T. Saito, and Y. Shimakawa, Dalton Transactions 42, 10116 (2013).
  10. H. Fujii, M. Toyoda, H. Momida, M. Mizumaki, S. Kimura, and T. Oguchi, Phys. Rev. B 90, 014430 (2014).
  11. S.-H. Byeon, S.-S. Lee, J. B. Parise, P. M. Woodward, and N. H. Hur, Chem. Mater. 17, 3552 (2005).
  12. H. Deng, M. Liu, J. Dai, Z. Hu, C. Kuo, Y. Yin, J. Yang, X. Wang, Q. Zhao, Y. Xu et al., Phys. Rev. B 94, 024414 (2016).
  13. W.-t. Chen, M. Mizumaki, H. Seki, M. S. Senn, T. Saito, D. Kan, J. P. Attfield, and Y. Shimakawa, Nat. Commun. 5, 3909 (2014).
  14. D. Orobengoa, C. Capillas, M. Aroyo, and J. Perez-Mato, J. Appl. Crystallogr. 42, 820 (2009).
  15. M. S. Senn, W.-T. Chen, T. Saito, S. García-Martín, J. P. Attfield, and Y. Shimakawa, Chem. Mater. 26, 4832 (2014).
  16. Z. Liu, X. Wang, X. Ye, X. Shen, Y. Bian, W. Ding, S. Agrestini, S.-C. Liao, H.-J. Lin, C.-T. Chen, S.-C. Weng, K. Chen, P. Ohresser, L. Nataf, F. Baudelet, Z. Sheng, S. Francoual, J. R. L. Mardegan, O. Leupold, Z. Li et al., Phys. Rev. B 103, 014414 (2021).
  17. Z. Liu, Q. Sun, X. Ye, X. Wang, L. Zhou, X. Shen, K. Chen, L. Nataf, F. Baudelet, S. Agrestini, C.-T. Chen, H.-J. Lin, H. B. Vasili, M. Valvidares, Z. Hu, Y.-f. Yang, and Y. Long, Appl. Phys. Lett. 117, 152402 (2020).
  18. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
  19. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
  20. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
  21. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
  22. A. I. Liechtenstein, M. I. Katsnelson, V. P. Antropov, and V. A. Gubanov, J. Magn. Magn. Mater. 67, 65 (1987).
  23. J. M. Wills, M. Alouani, P. Andersson, A. Delin, O. Eriksson, and O. Grechnyev, Full-Potential Electronic Structure Method, Vol. 167 (Springer, Berlin, Heidelberg, 2010).
  24. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
  25. V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condens. Matter 9, 767 (1997).
  26. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998).
  27. O. Eriksson, A. Bergman, L. Bergqvist, and J. Hellsvik, Atomistic Spin Dynamics: Foundations and Applications (Oxford University Press, 2017).
  28. A. Ramirez, J. Phys.: Condens. Matter 9, 8171 (1997).
  29. Z. Fang, K. Terakura, and J. Kanamori, Phys. Rev. B 63, 180407(R) (2001).
  30. J. Kanamori and K. Terakura, J. Phys. Soc. Jpn. 70, 1433 (2001).
  31. D. D. Sarma, P. Mahadevan, T. Saha-Dasgupta, S. Ray, and A. Kumar, Phys. Rev. Lett. 85, 2549 (2000).
  32. L. Zhou, J. Dai, Y. Chai, H. Zhang, S. Dong, H. Cao, S. Calder, Y. Yin, X. Wang, X. Shen, Z. Liu, T. Saito, Y. Shimakawa, H. Hojo, Y. Ikuhara, M. Azuma, Z. Hu, Y. Sun, C. Jin, and Y. Long, Adv. Mater. 29, 1703435 (2017).
  33. A. Belsky, M. Hellenbrandt, V. L. Karen, and P. Luksch, Acta Crystallographica Section B: Structural Science 58, 364 (2002).
  34. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevMaterials.5.054405 for the methodology of formation energy calculations, and calculated phonon spectrum, magnetization curves.
  35. A. R. Akbarzadeh, V. Ozoliņš, and C. Wolverton, Adv. Mater. 19, 3233 (2007).
  36. M. Shaikh, A. Fathima, M. Swamynadhan, H. Das, and S. Ghosh, Chem. Mater. 33, 1594 (2021).

Outline

Information

Phys. Rev. Materials 5, 054405– Published 11 May, 2021
  • Received 17 November 2020
  • Revised 10 March 2021
  • Accepted 16 April 2021
Crossmark - Check for updates button
Creative Commons Logo

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Funded by Bibsam.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation