Theoretical calculations on the structures, electronic and magnetic properties of binary 3d transition metal nitrides

Abstract

The electronic structures of a number of binary 3d transition metal and iron nitrides, some of which still need to be synthesized, have been investigated by means of spin-polarized first principles band structure calculations (TB-LMTO-ASA). The chemical bonding in all compounds has been clarified in detail through the analysis of total and local densities-of-states (DOS) and crystal orbital Hamilton populations (COHP). The binary transition metal nitride set includes ScN, TiN, VN, CrN, MnN, FeN, CoN and NiN, both in the sodium chloride as well as in the zinc blende structure type. Antibonding metal-metal interactions for higher electron counts are significantly weaker in the zinc blende type, thus favoring this structural alternative for the later transition metal nitrides.

References

1. K. Jack, Proc. R. Soc. London, Ser. A, 1948, 195, 34.
2. O. K. Andersen, Phys. Rev. B, 1975, 12, 3060.
3. H. Skriver, The LMTO Method, Springer-Verlag, Berlin, 1984.
4. O. K. Andersen, in The Electronic Structure of Complex Systems, ed. P. Phariseau and W. M. Temmerman, Plenum, New York, 1984.
5. J. Korringa, Physica, 1947, 13, 392.
6. W. Kohn and N. Rostoker, Phys. Rev., 1954, 94, 1111.
7. P. Hohenberg and W. Kohn, Phys. Rev. B, 1964, 136, 864.
8. W. Kohn and L. Sham, Phys. Rev. A, 1965, 140, 1133.
9. U. von Barth and L. Hedin, J. Phys. C, 1972, 5, 1629.
10. P. Blöchl, O. Jepsen and O. K. Andersen, Phys. Rev. B, 1994, 49, 16223.
11. O. K. Andersen and O. Jepsen, Phys. Rev. Lett., 1984, 53, 2571.
12. G. Krier, O. Jepsen, A. Burkhardt and O. K. Andersen, The TB-LMTO-ASA program, version 4.7, Stuttgart.
13. R. Dronskowski and P. E. Blöchl, J. Phys. Chem., 1993, 97, 8617.
14. T. Hughbanks and R. Hoffmann, J. Am. Chem. Soc., 1983, 105, 3528.
15. R. Hoffmann, Solids and Surfaces: A Chemist's View of Bonding in Extended Structures, VCH, Weinheim, 1988.
16. K. Becker and F. Ebert, Z. Phys., 1925, 31, 268.
17. A. Christensen, Acta Chem. Scand., Ser. A, 1978, 32, 89.
18. J. Fitzmaurice, A. Hector and I. Parkin, J. Chem. Soc., Dalton Trans., 1993, 2435.
19. R. Blix, Z. Phys. Chem. B, 1929, 3, 229.
20. K. Suzuki, T. Kaneko, H. Yoshida, H. Morita and H. Fujimori, J. Alloys Compd., 1995, 224, 232.
21. K. Suzuki, H. Morita, T. Kaneko, H. Yoshida and H. Fujimori, J. Alloys Compd., 1993, 201, 11.
22. M. Takahashi, H. Fujii, H. Nakagawa, S. Nasu and F. Kanamaru, in Proceedings of The Sixth International Conference on Ferrites, The Japan Society of Powder and Powder Metallurgy, Tokyo, Kyoto, 1992, p. 508.
23. J. Häglund, G. Grimvall, T. Jarlborg and A. Fernandez Guillermet, Phys. Rev. B, 1991, 43, 14400.
24. A. Fernandez Guillermet and K. Frisk, J. Alloys. Compd., 1994, 203, 77.
25. S. Nasu and T. Hinomura, Mater. Jpn., 1997, 36, 35.
26. D. Rechenbach and H. Jacobs, J. Alloys Compd., 1996, 235, 15.
27. W. Biltz, Raumchemie der festen Stoffe, Leopold Voss, Leipzig, 1934.
28. J. Bainbridge, D. Channing, W. Whitlow and R. Pendlebury, J. Phys. Chem. Solids, 1973, 34, 1579.
29. H. Jacobs, D. Rechenbach and U. Zachwieja, J. Alloys Compd., 1995, 227, 10.
30. M. Robbins and J. White, J. Phys. Chem. Solids, 1964, 25, 717.
31. C. Guillaud and H. Crevaux, C.R. Acad. Sci., 1946, 222, 1170.
32. S. Ishida and K. Kitawatase, J. Magn. Magn. Mater., 1992, 104–107, 1933.
33. A. Sakuma, J. Magn. Magn. Mater., 1991, 102, 127.
34. K. Jack, Proc. R. Soc. London, Ser. A, 1951, 208, 216.
35. K. Jack, J. Alloys Compd., 1995, 222, 160.
36. K. Jack, Acta Crystallogr., 1950, 3, 392.
37. R. Coehoorn, G. Daalderop and H. Jansen, Phys. Rev. B, 1993, 48, 3830.
38. H. Sawada, A. Nogami, T. Matsumiya and T. Oguchi, Phys. Rev. B, 1994, 50, 10004.
39. S. Kikkawa, M. Fujiki, M. Takahashi, F. Kamamaru, H. Yoshioka, T. Hinomura, S. Nasu and I. Watanabe, Appl. Phys. Lett., 1996, 68, 2756.
40. N. Heiman and N. Kazama, J. Appl. Phys., 1981, 52, 3562.