Electronic properties of cubic TaCxN1 - x: A comparative study using self-consistent cluster and ab initio band-structure calculations and X-ray spectroscopy

Journal of Alloys and Compounds

Volumn 472, Issue 1-2, 2009, Pages 104-111

  Lavrentyev, A A ^a   Gabrelian, B V ^a   Vorzhev, V B ^a   Nikiforov, I Ya ^a   Khyzhun, O Yu ^b  

^a DON STATE TECHNICAL UNIVERSITY   (Russian Federation)

^b FRANTSEVICH INSTITUTE FOR PROBLEMS OF MATERIALS SCIENCE   (Ukraine)

Author keywords

Band structure calculation; Cluster calculation; Electronic structure; Tantalum carbide; Tantalum nitride; X ray absorption spectroscopy; X ray emission spectroscopy; X ray photoelectron spectroscopy

Indexed keywords

ABSORPTION; ABSORPTION SPECTROSCOPY; ATOMIC SPECTROSCOPY; ATOMS; CARBON NITRIDE; ELECTROMAGNETIC WAVE EMISSION; ELECTRON SPECTROSCOPY; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EMISSION SPECTROSCOPY; FERMIONS; ION BEAMS; MOLECULAR SPECTROSCOPY; PHOTOELECTRICITY; PHOTOIONIZATION; PHOTONS; SODIUM CHLORIDE; SPECTROSCOPIC ANALYSIS; SPECTRUM ANALYSIS; TANNING; TANTALUM; TANTALUM CARBIDE; TRANSITION METALS; X RAY ABSORPTION; X RAY ABSORPTION SPECTROSCOPY; X RAY SCATTERING; X RAY SPECTROSCOPY; X RAYS;

AB-INITIO; AUGMENTED PLANE WAVES; BAND-STRUCTURE CALCULATION; CARBON ATOMS; CARBONITRIDE; CARBONITRIDES; CLUSTER CALCULATION; COMPARATIVE STUDIES; DENSITIES OF STATE; EXPERIMENTAL DATUM; LOCAL ORBITALS; NITROGEN ATOMS; PARTIAL DENSITIES; SUB BANDS; TANTALUM NITRIDE; X-RAY EMISSION SPECTROSCOPY; X-RAY PHOTOELECTRONS; X-RAY SPECTROSCOPIES;

X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 61349163633     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2008.04.080     Document Type: Article

References (55)

1. Goldschmidt H.J. Interstitial Alloys (1967), Butterworth, London
2. Toth L.E. Transition Metal Carbides and Nitrides (1971), Academic Press, New York/London
3. Calais J.-L. Adv. Phys. 26 (1977) 847-885
4. Gubanov V.A., Kurmaev E.Z., and Ivanovsky A.L. Quantum Chemistry of Solids (1984), Nauka, Moscow (in Russian)
5. Meisel A., Leonhardt G., and Szargan R. X-ray Spectra and Chemical Bonding (1989), Springer-Verlag, Berlin/Heidelberg
6. Neckel A. Int. J. Quantum Chem. 23 (1983) 1317-1353
7. Ivanovsky A.L., Zhukov V.P., and Gubanov V.A. Electronic Structure of Refractory Transition Metal Carbides and Nitrides (1990), Nauka, Moscow (in Russian)
8. Johansson L.I. Surf. Sci. Rep. 21 (1995) 177-250
9. Schönberg N. Acta Chem. Scand. 8 (1954) 199-203
10. Weber W. Phys. Rev. B 8 (1973) 5082-5092
11. Avakyan A.B., Bagramyan A.R., Borovinskaya I.P., Grigoryan S.L., and Merzhanov A.G. In: Merzhanov A.G. (Ed). Processes of Burning in Chemical Technology and Metallurgy (1975), Institute of Chemical Physics of the USSR, Chernogolovka 98-113 (in Russian)
12. E.M. Gololobov, V.B. Shipilo, N.I. Sedrenok, A.I. Dudyak, Patent USSR No. 722341 dated November 21 (1979) (in Russian).
13. Boiko L.G., and Popova S.V. JETP Lett. 12 (1970) 70-71
14. Liermann H.P., Singh A.K., Monoum B., Saxena S.K., and Zha C.S. Int. J. Refract. Met. Hard Mater. 23 (2005) 109-114
15. Shin C.S., Gall D., Desjardins P., Vailionis A., Kim H., Petrov I., Greene J.E., and Odén M. Appl. Phys. Lett. 75 (1999) 3808-3810
16. Ignatenko P., Klyakhina N., and Badekin M. Inorg. Mater. 41 (2005) 36-41 (and references therein)
17. Kieffer R., Ettmayer P., Freudhofmeier M., and Gatterer J. Monatsh. Chem. 102 (1971) 483-485
18. Merzhanov A.G., and Borovinskaya I.P. Dokl. Akad. Nauk. SSSR 204 (1972) 366-369 (in Russian)
19. Babad-Zakhryapin A.A., Lagutkin M.I., and Yushina L.R. Izv. Akad. Nauk SSSR: Neorg. Mater. 12 (1976) 815 (in Russian)
20. Matsumoto O., Konuma M., and Kanzaki Y. J. Less-common Met. 60 (1978) 147-149
21. Shin C.S., Gall D., Kim Y.W., Desjardins P., Petrov I., Greene J.E., Odén M., and Hultman L. J. Appl. Phys. 90 (2001) 2879-2885
22. Shin C.S., Gall D., Kim Y.W., Hellgren N., Petrov I., and Greene J.E. J. Appl. Phys. 92 (2002) 5084-5093
23. Aouadi S.M., and Debessai M. J. Vac. Sci. Technol. A 22 (2004) 1975-1979
24. Ihara H., Hirabayashi M., and Nakagawa H. Phys. Rev. B 14 (1976) 1707-1714
25. Gupta M., and Freeman A. Phys. Rev. B 14 (1976) 5205-5217
26. Weinberger P., Podloucky R., Mallett C.P., and Neckel A. J. Phys. C: Solid State Phys. 12 (1979) 801-817
27. Klein B.M., Papaconstantopoulos D.A., and Boyer L.L. Phys. Rev. B 22 (1980) 1946-1966
28. Schadler G.H., Boring A.M., Weinberger P., and Gonis A. Phys. Rev. B 38 (1988) 9538-9544
29. Sahnoun M., Daul C., Parlebas J.C., Demangeat C., and Driz M. Eur. Phys. J. B 44 (2005) 281-286
30. Weinberger P., Mallett C.P., Podloucky R., and Neckel A. J. Phys. C: Solid State Phys. 13 (1980) 173-187
31. Gololobov E.M., Dorozhkin N.N., and Novysh V.B. Fiz. Tverd. Tela 31 (1989) 290-293
32. Gololobov E.M., Dorozhkin N.N., and Novysh V.B. Sov. Phys. Solid State 31 (1989) 344-346
33. Stampfl C., and Freeman A.J. Phys. Rev. B 67 (2003) 064108
34. Stampfl C., and Freeman A.J. Phys. Rev. B 71 (2005) 024111
35. Gruzalski G.R., and Zehner D.M. Phys. Rev. B 34 (1986) 3841-3848
36. Gruzalski G.R., and Zehner D.M. Phys. Rev. B 42 (1990) 2768-2777
37. Khyzhun O.Y. J. Alloys Compd. 259 (1997) 47-58
38. Khyzhun O.Y., and Zaulychny Ya.V. Phys. Status Solidi (b) 207 (1998) 191-197
39. Khyzhun O.Y., and Kolyagin V.A. J. Alloys Compd. 363 (2004) 32-39
40. Nazarova S.Z., Kurmaev E.Z., Medvedeva N.I., and Mowes A. Russ. J. Inorg. Chem. 52 (2007) 233-237
41. Ankudinov A.L., Ravel B., Rehr J.J., and Conradson S.D. Phys. Rev. B 58 (1998) 7565-7576
42. Blaha P., Schwarz K., Madsen G.K.H., Kvasnicka D., and Luitz J. Karlheinz Schwarz (2001), Technische Universität Wien, Austria (ISBN 3-9501031-1-2)
43. Perdew J.P., Burke S., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865-3868
44. Blöchl P.E., Jepsen O., and Andersen O.K. Phys. Rev. B 49 (1994) 16223-16233
45. Khyzhun O.Y. Powder Metal. Metal Ceram. 38 (1999) 284-291
46. Dobrovolsky V.D. In: Nemoshkalenko V.V. (Ed). Electronic Structure of Transition Metals and their Alloys (1968), Institute of Metal Physics of the USSR, Kyiv 296-299 (in Russian)
47. O.Yu. Khyzhun, D.Sc. Thesis, Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, Kyiv, 2005.
48. Kolyagin V.A., Brailovsky S.G., and Chuzhko R.K. Izv. Akad. Nauk SSSR: Neorg. Mater. 26 (1990) 1871-1876 (in Russian)
49. Khyzhun O.Y. Metallofiz. Nov. Tekhnol. 19 6 (1997) 3-17
50. Khyzhun O.Y. Met. Phys. Adv. Technol. 17 (1998) 625-648
51. Bearden J.A. X-ray Wavelengths (1964), Oak Ridge Atomic Energy Commission, Tennessee
52. Blokhin M.A., and Shveitser I.G. X-ray Handbook (1982), Nauka, Moscow (in Russian)
53. Trofimova E.P., Ivashchenko V.I., Lisenko A.A., and Zhurakovsky E.A. Metallofizika 11 2 (1989) 83-88 (in Russian)
54. Yeh J.J., and Lindau I. At. Data Nucl. Data Tables 32 (1985) 1-155
55. Hüfner S. Photoelectron Spectroscopy: Principles and Applications. 3rd ed. (2003), Springer-Verlag, Berlin/Heidelberg