Co2MnX (X=Si, Ge, Sn) Heusler compounds: An ab initio study of their structural, electronic, and magnetic properties at zero and elevated pressure

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 9, 2002, Pages 944211-944219

  Picozzi, S ^a   Continenza, A ^a   Freeman, A J ^a  

^a UNIVERSITY OF L'AQUILA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOY; COBALT COMPLEX; MANGANESE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CRYSTAL STRUCTURE; MAGNETISM; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; POLARIZATION; SEMICONDUCTOR; SPIN LABELING; STRUCTURE ANALYSIS;

EID: 0036752561     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.094421     Document Type: Article

References (49)

1. P.R. Hammar, B.R. Bennett, M.J. Yang, and M. Johnson, Phys. Rev. Lett. 83, 203 (1999).
2. K.A. Kilian and R.H. Victora, J. Appl. Phys. 87, 7064 (2000).
3. G. Prinz, Science 282, 1660 (1998); Y. Ohno, D.K. Young, B. Beschoten, F. Matsukura, H. Ohno, and D.D. Awschalom, Nature (London) 402, 790 (1999); T. Dietl, H. Ohno, F. Matsukura, J. Cibert, and D. Ferrand, Science 287, 1019 (2000).
4. G. Prinz, Science 282, 1660 (1998); Y. Ohno, D.K. Young, B. Beschoten, F. Matsukura, H. Ohno, and D.D. Awschalom, Nature (London) 402, 790 (1999); T. Dietl, H. Ohno, F. Matsukura, J. Cibert, and D. Ferrand, Science 287, 1019 (2000).
5. G. Prinz, Science 282, 1660 (1998); Y. Ohno, D.K. Young, B. Beschoten, F. Matsukura, H. Ohno, and D.D. Awschalom, Nature (London) 402, 790 (1999); T. Dietl, H. Ohno, F. Matsukura, J. Cibert, and D. Ferrand, Science 287, 1019 (2000).
6. J.H. Park, E. Vescovo, H.J. Kim, C. Kwon, R. Ramesh, and T. Venkatesan, Nature (London) 392, 794 (1998).
7. R.A. De Groot, F.M. Mueller, P.G. Van Engen, and K.H.J. Buschow, Phys. Rev. Lett. 50, 2024 (1983).
8. W. Pickett, Phys. World 11, 22 (1998).
9. I. Galanakis, S. Ostanin, M. Alouani, H. Dreyssé, and J.M. Wills, Phys. Rev. B 61, 4093 (2000).
10. A. Deb, M. Itou, Y. Sakurai, N. Hiraoka, and N. Sakai, Phys. Rev. B 63, 064409 (2001).
11. J. Kübler, A.R. Williams, and C.B. Sommers, Phys. Rev. B 28, 1745 (1983).
12. M. Kawakami, Y. Kasamatsu, and H. Ido, J. Magn. Magn. Mater. 70, 265 (1987).
13. M. P. Raphael, S. F. Cheng, B. N. Das, B. Ravel, B. Nadgorny, G. Trotter, E. E. Carpenter, and V. G. Harris, MRS Proceedings, Spring Meeting, 2001.
14. T. Ambrose, J.J. Krebs, and G.A. Prinz, J. Appl. Phys. 87, 5463 (2000).
15. S. Fujii, S. Sugimura, S. Ishida, and S. Asano, J. Phys.: Condens. Matter 2, 8583 (1990).
16. S. Ishida, S. Fujii, S. Kashiwagi, and S. Asano, J. Phys. Soc. Jpn. 654, 2152 (1995).
17. U. von Barth and L. Hedin, J. Phys. C 5, 1629 (1972).
18. T. Asada and K. Terakura, Phys. Rev. B 47, 15 992 (1993); T. Asada and K. Terakura, ibid. 46, 13 599 (1992).
19. T. Asada and K. Terakura, Phys. Rev. B 47, 15 992 (1993); T. Asada and K. Terakura, ibid. 46, 13 599 (1992).
20. A. Continenza, S. Picozzi, W.T. Geng, and A.J. Freeman, Phys. Rev. B 64, 085204 (2001).
21. J.P. Perdew and Y. Wang, Phys. Rev. B 45, 13 244 (1992); J.P. Perdew, K. Burke, and M. Ernzernhof, Phys. Rev. Lett. 77, 3865 (1996).
22. J.P. Perdew and Y. Wang, Phys. Rev. B 45, 13 244 (1992); J.P. Perdew, K. Burke, and M. Ernzernhof, Phys. Rev. Lett. 77, 3865 (1996).
23. A. J. Freeman and R. E. Watson, in Magnetism, edited by G. T. Rado and H. Shul (Academic, New York, 1965), Vol. IIA; R.E. Watson and A.J. Freeman, Phys. Rev. 123, 2027 (1961).
24. A. J. Freeman and R. E. Watson, in Magnetism, edited by G. T. Rado and H. Shul (Academic, New York, 1965), Vol. IIA; R.E. Watson and A.J. Freeman, Phys. Rev. 123, 2027 (1961).
25. H.J.F. Jansen and A.J. Freeman, Phys. Rev. B 30, 561 (1984); E. Wimmer, H. Krakauer, M. Weinert, and A.J. Freeman, ibid. 24, 864 (1981), and references therein.
26. H.J.F. Jansen and A.J. Freeman, Phys. Rev. B 30, 561 (1984); E. Wimmer, H. Krakauer, M. Weinert, and A.J. Freeman, ibid. 24, 864 (1981), and references therein.
27. D.J. Singh, W,E. Pickett, and H. Krakauer, Phys. Rev. B 43, 11 628 (1991).
28. P. Mohn, P. Blaha, and K. Schwarz, J. Magn. Magn. Mater. 140-144, 183 (1995).
29. T. Shishidou, R. Asahi, and A.J. Freeman, Phys. Rev. B 64, 180401 (2001).
30. H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
31. P.J. Webster, J. Phys. Chem. Solids 32, 1221 (1971).
32. A.G. Gavriliuk, G.N. Stepanov, and S.M. Irkaev, J. Appl. Phys. 77, 2648 (1995).
33. F.D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944).
34. R. Fiederling, M. Klein, W. Ossau, G. Schmidt, A. Waag, and L.W. Molenkamp, Nature (London) 402, 787 (1999).
35. J.H. Cho and M. Scheffler, Phys. Rev. B 53, 10 685 (1996).
36. A.G. Gavriliuk, G.N. Stepanov, V.A. Sidorov, and S.M. Irkaev, J. Appl. Phys. 79, 2609 (1996).
37. Although we included spin-orbit coupling in the calculations (see below), we do not show its effect on the band structure for the sake of simplicity in the presentation.
38. max value, in order to achieve a higher level of convergence. We found that the relative alignment is stable to within 0.02 eV.
39. gap and the Fermi level position with respect to the minority VBM are consistent (within 0.3 eV at most) with previous LSDA calculations (Ref. 14) with the linearized muffin-tin orbital in the atomic sphere approximation (LMTO-ASA) method (at their calculated equilibrium lattice constants). The disagreement is certainly due to the different computational methods used and specifically to their use of the ASA, which is not very accurate in the case of appreciable asphericities in the charge density (as in these Heusler compounds).
40. It was recently argued [see K. Capelle and G. Vignale, Phys. Rev. Lett. 86, 5546 (2001)] that spin density functional potentials are not unique functionals of the spin densities, so that our values could miss the contribution due to the discontinuity of the exchange-correlation potential, and so show a problem similar to the underestimation of the band-gap in semiconductors occurring in the original (i.e., not spin-resolved) DFT.
41. P.J. Webster and K.R.A. Ziebeck, in Alloys and Compounds of d-Elements with Main Group Elements, Part 2, edited by H.R.J. Wjin, Landolt-Börnstein, New Series, Group III (Springer-Verlag, Berlin, 1988), Vol. 19, Part C, pp. 75-184.
42. Y.M. Yarmoshenko, M.I. Katsnelson, E.I. Shreder, E.Z. Kurmaev, A. Slebarski, S. Plogmann, T. Schlatholter, J. Braun, and M. Neumann, Eur. Phys. J. B 2, 1 (1998); S. Plogmann, T. Schlatholter, J. Braun, M. Neumann, Y.M. Yarmoshenko, M.V. Yablonskikh, E.I. Shreder, E.Z. Kurmaev, A. Wrona, and A. Slebarski, Phys. Rev. B 60, 6428 (1999).
43. Y.M. Yarmoshenko, M.I. Katsnelson, E.I. Shreder, E.Z. Kurmaev, A. Slebarski, S. Plogmann, T. Schlatholter, J. Braun, and M. Neumann, Eur. Phys. J. B 2, 1 (1998); S. Plogmann, T. Schlatholter, J. Braun, M. Neumann, Y.M. Yarmoshenko, M.V. Yablonskikh, E.I. Shreder, E.Z. Kurmaev, A. Wrona, and A. Slebarski, Phys. Rev. B 60, 6428 (1999).
44. It has been pointed out [see, M. Battocletti, H. Ebert, and H. Akai, Phys. Rev. B 53, 9776 (1996)] that care has to be taken when dealing with the calculation of hyperfine fields within GGA; in fact, due to a divergence inherent in the general expression of the exchange potential in the GGA as the radius approaches zero, the s gradient density in the nuclear region could take values well beyond the range for which the GGA parametrization has been optimized. It was therefore recommended to use a "finite nucleus model" within GGA. In our calculations and in most recent simulations [see, for example, Ref. 8 and P. Ravindran, A. Delin, P. James, B. Johansson, J.M. Willis, R. Ahuja, and O. Eriksson, ibid. 59, 15 680 (1998)] however, a "point nucleus model" was used, since the results for the hyperfine fields are in reasonable agreement with experiment.
45. It has been pointed out [see, M. Battocletti, H. Ebert, and H. Akai, Phys. Rev. B 53, 9776 (1996)] that care has to be taken when dealing with the calculation of hyperfine fields within GGA; in fact, due to a divergence inherent in the general expression of the exchange potential in the GGA as the radius approaches zero, the s gradient density in the nuclear region could take values well beyond the range for which the GGA parametrization has been optimized. It was therefore recommended to use a "finite nucleus model" within GGA. In our calculations and in most recent simulations [see, for example, Ref. 8 and P. Ravindran, A. Delin, P. James, B. Johansson, J.M. Willis, R. Ahuja, and O. Eriksson, ibid. 59, 15 680 (1998)] however, a "point nucleus model" was used, since the results for the hyperfine fields are in reasonable agreement with experiment.
46. A.J. Freeman and R. Wu, Nuovo Cimento D 18, 137 (1996).
47. J.I. Lee, S.C. Hong, A.J. Freeman, and C.L. Fu, Phys. Rev. B 47, 810 (1993).
48. P.S. Bagus, J.V. Mallow, and A.J. Freeman, Int. J. Magn. 4, 35 (1973); P.S. Bagus, F. Sasaki, and A.J. Freeman, Phys. Rev. Lett. 30, 850 (1973).
49. P.S. Bagus, J.V. Mallow, and A.J. Freeman, Int. J. Magn. 4, 35 (1973); P.S. Bagus, F. Sasaki, and A.J. Freeman, Phys. Rev. Lett. 30, 850 (1973).