Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 63, Issue 15, 2001, Pages

  Stampfl, C ^a   Mannstadt, W ^a,b   Asahi, R ^a,c   Freeman, A J ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

^b PHILIPPS UNIVERSITY MARBURG   (Germany)

^c Rd Management Section   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

LANTHANUM; METAL; NITROGEN; SCANDIUM; TITANIUM; ZIRCONIUM;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CONDUCTANCE; DENSITY; DEVICE; ELECTRONICS; ENERGY; HARDNESS; HEAT; HIGH TEMPERATURE; SEMICONDUCTOR;

EID: 0034906053     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.63.155106     Document Type: Article

References (64)

1. H. F. George and H. K. John: Phys. Rev., 93, 1004 (1954).
2. A. Nigro, G. Nobile, V. Palmieri, G. Rubino, and R. Vaglio: Phys. Scr., 38, 483 (1988).
3. K. Kawaguchi and M. Sohma: Jpn. J. Appl. Phys., Part 2, 30, L2088 (1991).
4. K. Wakasugi, M. Tokunaga, T. Sumita, H. Kubota, M. Nagata, and Y. Honda: Physica B, 239, 29 (1997).
5. S. Vepřek: J. Vac. Sci. Technol. A, 17, 2401 (1999).
6. U. Helmersson, S. Todorova, S. A. Barnett, J.-E. Sundgren, L. C. Markert, and J. E. Greene: J. Appl. Phys., 62, 481 (1987).
7. P. Nesládek and S. Vepřek: Phys. Status Solidi A, 177, 53 (2000).
8. D. A. Papaconstantopoulos, W. E. Pickett, B. M. Klein, and L. L. Boyer: Phys. Rev. B, 31, 752 (1985).
9. V. P. Zhukov, V. A. Gubanov, O. Jepsen, N. E. Christensen, and O. K. Andersen: J. Phys. Chem. Solids, 49, 841 (1988).
10. A. Fernández Guillermet and G. Grimvall: Phys. Rev. B, 40,10 582 (1989).
11. A. Fernández Guillermet: Phys. Rev. B, 45, 11 557 (1992).
12. J. Häglund, G. Grimvall, T. Jarlborg, and A. Fernández Guillermet: Phys. Rev. B, 43, 14 400 (1991).
13. H. Shimizu, M. Shirai, and N. Suzuki: J. Phys. Soc. Jpn., 66, 3147 (1997).
14. H. Shimizu, M. Shirai, and N. Suzuki: J. Phys. Soc. Jpn., 67, 922 (1998).
15. A. Filippetti and W. E. Pickett: Phys. Rev. B, 59, 8397 (1999).
16. A. Filippetti, W. E. Pickett, and B. M. Klein: Phys. Rev. B, 59, 7043 (1999).
17. P. J. Dismukes, M. W. Yim, and S. V. Ban: J. Cryst. Growth, 13/14, 365 (1972).
18. T. D. Moustakas, R. J. Molnar, and J. P. Dismukes: Electro. Soc. Proc., 96, 196 (1996).
19. J. P. Dismukes and T. D. Moustakas: Electro. Soc. Proc., 96, 110 (1996).
20. D. Gall, I. Petrov, L. D. Madsen, J.-E. Sundgren, and J. E. Greene: J. Vac. Sci. Technol. A, 16, 2411 (1998).
21. X. Bai, D. M. Hill, and M. E. Kordesch, in Wide-bandgap Semiconductors for High-Power, High-Frequency, and High-Temperature Applications, edited by S. Binari, A. Burk, M. Mellock, and C. Nguyen, MRS Symposia Proceedings No. 572 (Materials Research Society, Pittsburgh, 1999).
22. G. Travaglini, F. Marabelli, R. Monnier, E. Kaldis, and P. Wachter: Phys. Rev. B, 34, 3876 (1986).
23. R. Monnier, J. Rhyner, T. M. Rice, and D. D. Koelling: Phys. Rev. B, 31, 5554 (1985).
24. W. Mannstadt, R. Asahi, and A. Freeman (unpublished).
25. J. P. Perdew and M. Levy: Phys. Rev. Lett., 51, 1884 (1983).
26. L. J. Sham and M. Schlüter: Phys. Rev. Lett., 51, 1888 (1983).
27. R. W. Godby, M. Schlüter, and L. J. Sham: Phys. Rev. B, 37,10 159 (1988).
28. W. Kohn, A. D. Becke, and R. G. Parr: J. Chem. Phys., 100,12 974 (1996).
29. M. Ernzerhof, J. P. Perdew, and K. Burke, in Theory I Density Functional, Vol. 180 of Topics in Current Chemistry, edited by R. F. Nalewajski (Springer-Verlag, 1996), p. 1.
30. B. Hammer, M. Scheffler, K. W. Jacobsen, and J. K. Nørskov: Phys. Rev. Lett., 73, 1400 (1994).
31. B. Hammer, L. B. Hansen, and J. K. Nørskov: Phys. Rev. B, 59, 7413 (1999).
32. L. Mitas and R. M. Martin: Phys. Rev. Lett., 72, 2438 (1994).
33. J. C. Grossman, L. Mitas, and K. Raghavachari: Phys. Rev. Lett., 75, 3870 (1995).
34. C. Fillipi, X. Gonze, and C. J. Umrigar, in Recent Developments and Applications of Density Functional Theory, edited by J. M. Seminario (Elsevier, Amsterdam, 1996).
35. C. Stampfl and C. G. Van de Walle: Phys. Rev. B, 59, 5521 (1999), and references therein.
36. P. Dufek, P. Blaha, V. Sliwko, and K. Schwarz: Phys. Rev. B, 49, 10 170 (1994).
37. P. Dufek, P. Blaha, and K. Schwarz: Phys. Rev. B, 50, 7279 (1994).
38. T. C. Leung, C. T. Chan, and B. N. Harmon: Phys. Rev. B, 44, 2923 (1991).
39. B. M. Bylander and L. Kleinman: Phys. Rev. B, 41, 7868 (1990).
40. A. Seidl, A. Görling, P. Vogel, J. A. Majewski, and M. Levy: Phys. Rev. B, 53, 3764 (1996).
41. R. Asahi, W. Mannstadt, and A. J. Freeman: Phys. Rev. B, 59, 7486 (1999).
42. R. Asahi, W. Mannstadt, and A. J. Freeman: Phys. Rev. B, 62, 2552 (2000).
43. L. Hedin: Phys. Rev., 139, A796 (1965).
44. E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman: Phys. Rev. B, 24, 864 (1981).
45. L. Hedin and B. I. Lundqvist: J. Phys. C, 4, 2064 (1971).
46. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais: Phys. Rev. B, 46, 6671 (1992).
47. M. Fuchs, J. L. F. da Silva, C. Stampfl, J. Neugebauer, and M. Scheffler (unpublished).
48. L. E. Sutton, Special Publication No. 18 (Chemical Society, London, 1965).
49. V. Moruzzi, J. Janak, and A. Williams, Calculated Electronic Properties of Metals (Pergamon, New York, 1978).
50. C. D. Gelatt, Jr., A. R. Williams, and V. L. Moruzzi: Phys. Rev. B, 27, 2005 (1983).
51. F. R. de Boer, R. Boom, W. C. M. Mattens, A. R. Miedema, and A. K. Niessen, Cohesion in Metals (North-Holland, Amsterdam, 1988).
52. W. T. Geng, Y. M. Zhou, and D. S. Wang: Chin. J. Comput. Phys., 16, 372 (1999).
53. W. A. Harrison and G. K. Straub: Phys. Rev. B, 36, 2695 (1987).
54. W. R. L. Lambrecht: Phys. Rev. B, 62, 13 538 (2000).
55. D. Gall, M. Städele, K. Järrendahl, I. Petrov, P. Desjardins, R. T. Haasch, and J. E. Greene, T.-Y. Lee (unpublished).
56. H. J. Monkhorst and J. D. Pack: Phys. Rev. B, 13, 5188 (1976).
57. W. Lengauer: J. Solid State Chem., 76, 412 (1988).
58. V. A. Gubanov, Z. W. Lu, B. M. Klein, and C. Y. Fong: Phys. Rev. B, 53, 4377 (1996).
59. K. T. Park, K. Terakura, and N. Hamada: J. Phys. C, 20, 1241 (1984).
60. M. van Schilfgaarde, A. Sher, and A.-B. Chen: J. Cryst. Growth, 178, 8 (1997).
61. R. W. G. Wyckoff, Crystal Structures, 2nd ed. (Wiley, New York, 1963), Vol. 1, p. 86.
62. A. N. Christiansen: Acta Chem. Scand., Ser. A, 32, 87 (1978).
63. B. R. Zhao, L. Chen, and H. L. Luc: Phys. Rev. B, 29, 6198 (1984).
64. P. Villars and L. D. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (American Society for Metals, Metals Park, Ohio, 1985).