Papers
Topics
Authors
Recent
Search
2000 character limit reached

Giant magnetocrystalline anisotropy energy in Fe--Co alloy under uniaxial compression: first-principles prediction

Published 17 Sep 2024 in cond-mat.mtrl-sci and physics.app-ph | (2409.11388v3)

Abstract: Uniaxially strained Fe--Co disordered alloys have emerged as promising candidates for cost-effective rare-earth-free permanent magnets due to their high magnetocrystalline anisotropy energy (MAE). Using first-principles, fully relativistic calculations within the coherent potential approximation and PBE exchange-correlation potential, we explore the MAE of tetragonal Fe--Co alloys under uniaxial compression. Our results reveal a previously uncharted high-MAE region, distinct from known structures and accessible through uniaxial compression.

Definition Search Book Streamline Icon: https://streamlinehq.com
References (57)
  1. R. Skomski, “Permanent Magnets: History, Current Research, and Outlook,” in Novel Functional Magnetic Materials: Fundamentals and Applications, edited by Arcady Zhukov (Springer International Publishing, Cham, 2016) pp. 359–395.
  2. J. M. D. Coey, “Perspective and Prospects for Rare Earth Permanent Magnets,” Engineering 6, 119–131 (2020).
  3. R. Skomski and J. M. D. Coey, “Magnetic anisotropy — How much is enough for a permanent magnet?” Scr. Mater. 112, 3–8 (2016).
  4. T. Burkert, L. Nordström, O. Eriksson,  and O. Heinonen, “Giant Magnetic Anisotropy in Tetragonal FeCo Alloys,” Phys. Rev. Lett. 93, 027203 (2004a).
  5. M. Ležaić, Ph. Mavropoulos,  and S. Blügel, “First-principles prediction of high Curie temperature for ferromagnetic bcc-Co and bcc-FeCo alloys and its relevance to tunneling magnetoresistance,” Appl. Phys. Lett. 90, 082504 (2007).
  6. T. Hasegawa, “Challenges toward development of rear-earth free FeCo based permanent magnet,” Electron. Comm. Jpn. 104, e12307 (2021).
  7. P. Alippi, P. M. Marcus,  and M. Scheffler, “Strained Tetragonal States and Bain Paths in Metals,” Phys. Rev. Lett. 78, 3892–3895 (1997).
  8. A. Winkelmann, M. Przybylski, F. Luo, Y. Shi,  and J. Barthel, “Perpendicular Magnetic Anisotropy Induced by Tetragonal Distortion of FeCo Alloy Films Grown on Pd(001),” Phys. Rev. Lett. 96, 257205 (2006).
  9. F. Yildiz, M. Przybylski,  and J. Kirschner, “Volume contribution to perpendicular anisotropy in Fe0.5Co0.5 alloy films on Pd(001), Ir(001), and Rh(001),” J. Appl. Phys. 105, 07E129 (2009a).
  10. F. Yildiz, M. Przybylski, X.-D. Ma,  and J. Kirschner, “Strong perpendicular anisotropy in Fe1-xCox alloy films epitaxially grown on mismatching Pd(001), Ir(001), and Rh(001) substrates,” Phys. Rev. B 80, 064415 (2009b).
  11. F. Luo, X. L. Fu, A. Winkelmann,  and M. Przybylski, “Tuning the perpendicular magnetic anisotropy in tetragonally distorted FexCo1-x alloy films on Rh (001) by varying the alloy composition,” Appl. Phys. Lett. 91, 262512 (2007).
  12. G. Andersson, T. Burkert, P. Warnicke, M. Björck, B. Sanyal, C. Chacon, C. Zlotea, L. Nordström, P. Nordblad,  and O. Eriksson, “Perpendicular Magnetocrystalline Anisotropy in Tetragonally Distorted Fe-Co Alloys,” Phys. Rev. Lett. 96, 037205 (2006).
  13. P. Warnicke, G. Andersson, M. Björck, J. Ferré,  and P. Nordblad, “Magnetic anisotropy of tetragonal FeCo/Pt(001) superlattices,” J. Phys.: Condens. Matter 19, 226218 (2007).
  14. G. Giannopoulos, R. Salikhov, B. Zingsem, A. Markou, I. Panagiotopoulos, V. Psycharis, M. Farle,  and D. Niarchos, “Large magnetic anisotropy in strained Fe/Co multilayers on AuCu and the effect of carbon doping,” APL Mater. 3, 041103 (2015).
  15. M. Gong, A. Kirkeminde, M. Wuttig,  and S. Ren, “Phase Transformation-Induced Tetragonal FeCo Nanostructures,” Nano Lett. 14, 6493–6498 (2014).
  16. L. Reichel, G. Giannopoulos, S. Kauffmann-Weiss, M. Hoffmann, D. Pohl, A. Edström, S. Oswald, D. Niarchos, J. Rusz, L. Schultz,  and S. Fähler, “Increased magnetocrystalline anisotropy in epitaxial Fe-Co-C thin films with spontaneous strain,” J. Appl. Phys. 116, 213901 (2014).
  17. E. K. Delczeg-Czirjak, A. Edström, M. Werwiński, J. Rusz, N. V. Skorodumova, L. Vitos,  and O. Eriksson, “Stabilization of the tetragonal distortion of FexCo1-x alloys by C impurities: A potential new permanent magnet,” Phys. Rev. B 89, 144403 (2014).
  18. W. Marciniak and M. Werwiński, “Structural and magnetic properties of Fe-Co-C alloys with tetragonal deformation: A first-principles study,” Phys. Rev. B 108, 214433 (2023).
  19. G. Giannopoulos, R. Salikhov, G. Varvaro, V. Psycharis, A. M. Testa, M. Farle,  and D. Niarchos, “Coherently strained [Fe–Co(C)/Au–Cu]n multilayers: a path to induce magnetic anisotropy in Fe–Co films over large thicknesses,” J. Phys. D: Appl. Phys. 51, 055009 (2018).
  20. L. Reichel, L. Schultz, D. Pohl, S. Oswald, S. Fähler, M. Werwiński, A. Edström, E. K. Delczeg-Czirjak,  and J. Rusz, “From soft to hard magnetic Fe–Co–B by spontaneous strain: a combined first principles and thin film study,” J. Phys.: Condens. Matter 27, 476002 (2015a).
  21. L. Reichel, L. Schultz,  and S. Fähler, “Lattice relaxation studies in strained epitaxial Fe-Co-C films,” J. Appl. Phys. 117, 17C712 (2015b).
  22. I. Turek, J. Kudrnovský,  and K. Carva, “Magnetic anisotropy energy of disordered tetragonal Fe-Co systems from ab initio alloy theory,” Phys. Rev. B 86, 174430 (2012).
  23. S. Steiner, S. Khmelevskyi, M. Marsmann,  and G. Kresse, “Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe1-xCox alloys,” Phys. Rev. B 93, 224425 (2016).
  24. D. Odkhuu and Soon C. Hong, “First-Principles Prediction of Possible Rare-Earth Free Permanent Magnet of Tetragonal feco with Enhanced Magnetic Anisotropy and Energy Product through Interstitial Nitrogen,” Phys. Rev. Appl. 11, 054085 (2019).
  25. W. G. Burgers, “On the process of transition of the cubic-body-centered modification into the hexagonal-close-packed modification of zirconium,” Phys. 1, 561–586 (1934).
  26. M. Ekman, B. Sadigh, K. Einarsdotter,  and P. Blaha, “Ab initio study of the martensitic bcc-hcp transformation in iron,” Phys. Rev. B 58, 5296–5304 (1998).
  27. F. M. Wang and R. Ingalls, “Iron bcc-hcp transition: Local structure from x-ray-absorption fine structure,” Phys. Rev. B 57, 5647–5654 (1998).
  28. J. B. Liu and D. D. Johnson, “bcc-to-hcp transformation pathways for iron versus hydrostatic pressure: Coupled shuffle and shear modes,” Phys. Rev. B 79, 134113 (2009).
  29. Z. Lu, W. Zhu, T. Lu,  and W. Wang, “Does the fcc phase exist in the Fe bcc–hcp transition? A conclusion from first-principles studies,” Model. Simul. Mater. Sci. Eng. 22, 025007 (2014).
  30. M. Friák and M. Šob, “Ab initio study of the bcc-hcp transformation in iron,” Phys. Rev. B 77, 174117 (2008).
  31. T. Burkert, O. Eriksson, P. James, S. I. Simak, B. Johansson,  and L. Nordström, “Calculation of uniaxial magnetic anisotropy energy of tetragonal and trigonal Fe, Co, and Ni,” Phys. Rev. B 69, 104426 (2004b).
  32. M. J. Mehl, A. Aguayo, L. L. Boyer,  and R. de Coss, “Absence of metastable states in strained monatomic cubic crystals,” Phys. Rev. B 70, 014105 (2004).
  33. H. Ebert, D. Ködderitzsch,  and J. Minár, “Calculating condensed matter properties using the KKR-Green’s function method—recent developments and applications,” Rep. Prog. Phys. 74, 096501 (2011).
  34. This led to the characteristic Slater-Pauling-like shape in the unit cell volume versus x𝑥xitalic_x dependency (optimization results not shown).
  35. J. P. Perdew, K. Burke,  and M. Ernzerhof, “Generalized Gradient Approximation Made Simple,” Phys. Rev. Lett. 77, 3865–3868 (1996).
  36. C. Neise, S. Schönecker, M. Richter, K. Koepernik,  and H. Eschrig, “The effect of chemical disorder on the magnetic anisotropy of strained Fe–Co films,” Phys. Status Solidi B 248, 2398–2403 (2011).
  37. V. L. Moruzzi, P. M. Marcus, K. Schwarz,  and P. Mohn, “Ferromagnetic phases of bcc and fcc Fe, Co, and Ni,” Phys. Rev. B 34, 1784–1791 (1986).
  38. Y. Liang, A. Gu, S. Wang, Y. He, S. Zheng, J. Guo,  and F. S. Boi, “Chemical vapour synthesis of carbon nano-onions filled with high-spin ferromagnetic γ𝛾\gammaitalic_γ-Fe50Ni50 nanocrystals: a structural and magnetic investigation,” CrystEngComm 25, 5382–5386 (2023).
  39. J. Meixner, J. Rychły-Gruszecka,  and M. Werwiński, “Magnetic properties and structural phase transition in ultrathin fcc Fe(111) and bcc Fe(111) films: First-principles study,” J. Magn. Magn. Mater. 589, 171597 (2024).
  40. C. J. Aas, L. Szunyogh, R. F. L. Evans,  and R. W. Chantrell, “Effect of stacking faults on the magnetocrystalline anisotropy of hcp Co: A first-principles study,” J. Phys.: Condens. Matter 25, 296006 (2013).
  41. G. H. O. Daalderop, P. J. Kelly,  and M. F. H. Schuurmans, “First-principles calculation of the magnetocrystalline anisotropy energy of iron, cobalt, and nickel,” Phys. Rev. B 41, 11919–11937 (1990).
  42. M. Wolloch and D. Suess, “Strain-induced control of magnetocrystalline anisotropy energy in FeCo thin films,” J. Magn. Magn. Mater. 522, 167542 (2021).
  43. A. Frej, C. S. Davies, A. Kirilyuk,  and A. Stupakiewicz, “Phonon-induced magnetization dynamics in Co-doped iron garnets,” Appl. Phys. Lett. 123, 042401 (2023).
  44. A. I. Liechtenstein, M. I. Katsnelson,  and V. A. Gubanov, “Exchange interactions and spin-wave stiffness in ferromagnetic metals,” J. Phys. F: Met. Phys. 14, L125 (1984).
  45. D. Landau and K. Binder, A Guide to Monte Carlo Simulations in Statistical Physics (Cambridge University Press, 2021).
  46. “Tutorial — UppASD Manual documentation,” .
  47. A. Jakobsson, E. Şaşıoğlu, Ph. Mavropoulos, M. Ležaić, B. Sanyal, G. Bihlmayer,  and S. Blügel, “Tuning the Curie temperature of FeCo compounds by tetragonal distortion,” Appl. Phys. Lett. 103, 102404 (2013).
  48. B. L. Gyorffy, A. J. Pindor, J. Staunton, G. M. Stocks,  and H. Winter, “A first-principles theory of ferromagnetic phase transitions in metals,” J. Phys. F: Met. Phys. 15, 1337 (1985).
  49. L. Bergqvist and P. H. Dederichs, “A theoretical study of half-metallic antiferromagnetic diluted magnetic semiconductors,” J. Phys.: Condens. Matter 19, 216220 (2007).
  50. L. Ke, K. D. Belashchenko, M. van Schilfgaarde, T. Kotani,  and V. P. Antropov, “Effects of alloying and strain on the magnetic properties of Fe16N2,” Phys. Rev. B 88, 024404 (2013).
  51. D. Hedlund, J. Cedervall, A. Edström, M. Werwiński, S. Kontos, O. Eriksson, J. Rusz, P. Svedlindh, M. Sahlberg,  and K. Gunnarsson, “Magnetic properties of the Fe5SiB2 – Fe5PB2 system,” Phys. Rev. B 96, 094433 (2017).
  52. G. A. Prinz, “Stabilization of bcc Co via Epitaxial Growth on GaAs,” Phys. Rev. Lett. 54, 1051–1054 (1985).
  53. H. Giordano, A. Atrei, M. Torrini, U. Bardi, M. Gleeson,  and C. Barnes, “Evidence for a strain-stabilized bct phase of cobalt deposited on Pd{100}: An x-ray photoelectron diffraction study,” Phys. Rev. B 54, 11762–11768 (1996).
  54. K. Koepernik and H. Eschrig, “Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme,” Phys. Rev. B 59, 1743–1757 (1999).
  55. H. Eschrig, M. Richter,  and I. Opahle, “Chapter 12 - Relativistic Solid State Calculations,” in Theoretical and Computational Chemistry, Relativistic Electronic Structure Theory, Vol. 14, edited by Peter Schwerdtfeger (Elsevier, 2004) pp. 723–776.
  56. J. P. Perdew and Y. Wang, “Accurate and simple analytic representation of the electron-gas correlation energy,” Phys. Rev. B 45, 13244–13249 (1992).
  57. P. M. Marcus and V. L. Moruzzi, “Equilibrium properties of the cubic phases of cobalt,” Solid State Commun. 55, 971–975 (1985).

Summary

No one has generated a summary of this paper yet.

Sign Up to Summarize

Paper to Video (Beta)

No one has generated a video about this paper yet.

Sign Up to Generate All Videos Subscribe on YouTube

Whiteboard

No one has generated a whiteboard explanation for this paper yet.

Sign Up to Generate

Open Problems

We haven't generated a list of open problems mentioned in this paper yet.

Generate Now

Continue Learning

We haven't generated follow-up questions for this paper yet.

Generate Now

Collections

Sign up for free to add this paper to one or more collections.

Sign Up

Tweets

Sign up for free to view the 1 tweet with 0 likes about this paper.

Sign Up for Free