한국자기학회지 (Journal of the Korean Magnetics Society)

  • 제21권2호
  • /
  • Pages.43-47
  • /
  • 2011
  • /
  • 1598-5385(pISSN)
  • /
  • 2233-6648(eISSN)
한국자기학회 (The Korean Magnetics Society)
권호 표지
DOI QR코드

DOI QR Code

Fe-Al 전이금속 화합물의 자성과 결정구조의 상관관계에 대한 밀도범함수연구

Density Functional Study on Correlation between Magnetism and Crystal Structure of Fe-Al Transition Metal Compounds

  • 윤원석 (포항공과대학교 철강대학원) ;
  • 김인기 (포항공과대학교 철강대학원)
  • Yun, Won-Seok (Graduate Institute of Ferrous Technology, Pohang University of Science and Technology) ;
  • Kim, In-Gee (Graduate Institute of Ferrous Technology, Pohang University of Science and Technology)
  • 투고 : 2011.03.25
  • 심사 : 2011.04.18
  • 발행 : 2011.04.30
PDF 다운로드
⟨ 이전 논문 다음 논문 ⟩

초록

Fe-Al 계의 전이금속 화합물은 구조적 안정성과 자성에 대한 이견이 많은 것으로 알려져 있다. 본 연구에서는 B2, $L1_2$, 및 $D0_3$ 구조를 갖는 Fe-Al 계 화합물의 자성과 원자구조의 상관관계를 논의하기 위해 전전자 총퍼텐셜선형보강평면파(all-electron fullpotential linearized augmented plane wave; FLAPW) 방법을 이용하여 일반기울기 근사(generalized gradient approximation; GGA) 하에서 계산하였다. 고려한 모든 구조에서 강자성이 비자성에 비해 안정한 것으로 계산되었다. Fe 원자의 계산된 스핀 자기모멘트는 B2, $L1_2$ 구조에서 각각 0.771 ${\mu}_B$, 2.373 ${\mu}_B$의 값을 얻었고, $D0_3$ 구조의 Fe(I) 및 Fe(II) 원자들은 각각 2.409 ${\mu}_B$, 1.911 ${\mu}_B$로 계산 되었다. $Fe_3Al$의 같은 조성을 갖는 $L1_2$와 $D0_3$ 구조간의 안정성을 조사하기 위하여 형성 엔탈피 계산을 통해 강자성 상태에서 16 meV/atom의 에너지 차이로 $D0_3$ 구조가 $L1_2$ 구조보다 더 안정함을 확인하였다. 이 결과는 실험연구와 잘 일치하며, 원자구조와 전자구조의 분석을 통해 구조적 안정성과 자성에 대해 이해하였다.

It is known that the Fe-Al transition metal compounds have a lot of disagreement about structural stability and magnetism. In this study, the correlation between magnetism and atomic structure of ordered $B_2$, $L1_2$, and $D0_3$ structured Fe-Al compounds has been investigated using the all-electron full-potential linearized augmented plane wave (FLAPW) method based on the generalized gradient approximation (GGA). We found that considered all the structures were calculated to be stabilized in a ferromagnetic state. The calculated spin magnetic moments of the Fe atoms for B2 and $L1_2$ structures were 0.771 and 2.373 ${\mu}_B$, respectively, and that of Fe(I) and Fe(II) in $D0_3$ structure calculated to be 2.409 ${\mu}_B$, 1.911 ${\mu}_B$, respectively. In order to investigate structural stability between $L1_2$ and $D0_3$ structures, we performed the formation enthalpy calculations. As a result, the $D0_3$ structure is found to be more favorable than $L1_2 one by energy difference 16 meV/atom, which is well consistent with the experimental observation. We understood about structural stability and magnetism for Fe-Al compounds in terms of analysis of their atomic and electronic structures.

키워드

참고문헌

  1. C. G. McKamey, J. H. DeVan, P. F. Tortorelli, and V. K. Sikka, J. Mater. Res. 6, 1779 (1991). https://doi.org/10.1557/JMR.1991.1779
  2. R. L. Fleischer, J. Mater. Sci. 22, 2281 (1987). https://doi.org/10.1007/BF01082105
  3. Y. D. Huang, W. Y. Yang, and Z. Q. Sun, J. Mater. Sci. Lett. 17, 1781 (1998). https://doi.org/10.1023/A:1006616417203
  4. N. S. Stoloff and C. T. Liu, Intermetallics 2, 75 (1994). https://doi.org/10.1016/0966-9795(94)90001-9
  5. W. C. Luu and J. K. Wu, Mater. Chem. Phys. 70, 236 (2001). https://doi.org/10.1016/S0254-0584(00)00482-X
  6. M. Palm, Intermetallics 13, 1286 (2005). https://doi.org/10.1016/j.intermet.2004.10.015
  7. K. Miyatani and S. Iida, J. Phys. Soc. Jpn. 25, 1008 (1968). https://doi.org/10.1143/JPSJ.25.1008
  8. B. I. Min, T. Oguchi, H. J. F. Jansen, and A. J. Freeman, J. Magn. Magn. Mater. 54-57, 1091 (1986). https://doi.org/10.1016/0304-8853(86)90396-3
  9. V. L. Moruzzi and P. M. Marcus, Phys. Rev. B 47, 7878 (1993). https://doi.org/10.1103/PhysRevB.47.7878
  10. J. Bogner, W. Steiner, M. Reissner, P. Mohn, P. Blaha, K. Schwarz, R. Krachler, H. Ipser, and B. Sepiol, Phys. Rev. B 58, 14922 (1998). https://doi.org/10.1103/PhysRevB.58.14922
  11. F. Lechermann, F. Welsch, C. Elsasser, C. Ederer, M. Fahnle, J. M. Sanchez, and B. Meyer, Phys. Rev. B 65, 132104 (2002). https://doi.org/10.1103/PhysRevB.65.132104
  12. P. Mohn, C. Persson, P. Blaha, K. Schwarz, P. Novak, and H. Eschrig, Phys. Rev. Lett. 87, 196401 (2001). https://doi.org/10.1103/PhysRevLett.87.196401
  13. S. J. Pickart and R. Nathans, Phys. Rev. 123, 1163 (1961). https://doi.org/10.1103/PhysRev.123.1163
  14. A. Kellou, T. Grosdidier, J. M. Raulot, and H. Aourag, Phys. Stat. Sol. (b) 245, 750 (2008). https://doi.org/10.1002/pssb.200743301
  15. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). https://doi.org/10.1103/PhysRevLett.77.3865
  16. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997).
  17. E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman, Phys. Rev. B 24, 864 (1981) https://doi.org/10.1103/PhysRevB.24.864
  18. M. Weinert, E. Wimmer, and A. J. Freeman, Phys. Rev. B. 26, 4571 (1982). https://doi.org/10.1103/PhysRevB.26.4571
  19. 조이현, 이재일, 한국자기학회지 18, 206 (2008).
  20. Gul Rahman, 김인기, 장삼규, 한국자기학회지 18, 211 (2008).
  21. G. Rahman and I. G. Kim, J. Magnetics 13, 124 (2008). https://doi.org/10.4283/JMAG.2008.13.4.124
  22. 윤원석, 차기범, 노태환, 한동호, 홍순철, 한국자기학회지 19, 165 (2009).
  23. W. S. Yun, S. C. Hong, J. I. Lee, and C. Hwang, J. Korean Phys. Soc. 56, 1472 (2010). https://doi.org/10.3938/jkps.56.1472
  24. S.-W. Seo, Y. Y. Song, G. Rahman, I. G. Kim, M. Weinert, and A. J. Freeman, J. Magnetics 14, 137 (2009). https://doi.org/10.4283/JMAG.2009.14.4.137
  25. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). https://doi.org/10.1103/PhysRev.140.A1133
  26. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). https://doi.org/10.1103/PhysRevB.13.5188
  27. J.-H. Lee, T. Shishidou, and A. J. Freeman, Phys. Rev. B 66, 233102 (2002). https://doi.org/10.1103/PhysRevB.66.233102
  28. M. Weinert, G. Schneider, R. Podlucky, and J. Redinger, J. Phys.: Condens. Matter 21, 084201 (2009). https://doi.org/10.1088/0953-8984/21/8/084201
  29. P. Vinett, J. H. Rose, J. Ferrante, and J. R. Smith, J. Phys.: Condens. Matter 1, 1941 (1989). https://doi.org/10.1088/0953-8984/1/11/002
  30. W. B. Person, A Handbook of Lattice Spacings and Structures of Metals and Alloys, Pergamon, Oxford (1958).
  31. W. S. Yun, G.-B. Cha, and S. C. Hong, J. Magnetics 13, 144 (2008). https://doi.org/10.4283/JMAG.2008.13.4.144
  32. F. Lechermann, M. Fahnle, B. Meyer, and C. Elsasser, Phys. Rev. B 69, 165116 (2004). https://doi.org/10.1103/PhysRevB.69.165116