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First Principles Model for Electronic Properties of Non-Ideal Surfaces of Refractory Interstitial Alloys

Published online by Cambridge University Press:  16 February 2011

A. L. Ivanovsky  and
V. A. Gubanov
A. L. Ivanovsky
Affiliation:
Institute of Chemistry, Urals Branch of the USSR Academy of Sciences, 91 Pervomaiskaya St., 620219, Sverdlovsk, USSR
V. A. Gubanov
Affiliation:
Institute of Chemistry, Urals Branch of the USSR Academy of Sciences, 91 Pervomaiskaya St., 620219, Sverdlovsk, USSR
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Extract

A unique set of physico-chemical properties of the implantation phases (transition metal carbides and nitrides) and their wide-scale application in production processes motivated an intensive research in the electronic properties of the phases [1, 2]. A great attention attaches recently to the study of specific features of the electronic surface states of refractory compounds, the role of the electronic states being decisive in the formation of adsorption, catalytic, emission and other characteristics of the compounds. Available calculations of the energy spectrum of the high-symmetry faces of some 3d-5d-metal carbides and nitrides performed with the use of the band theory methods [4, 5] made it possible to establish principal features peculiar to the formation of surface states for ideal systems.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 161
Copyright
Copyright © Materials Research Society 1990

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References

REFERENCES

1. Callenas, A. The electronic structure of some transition metal nitrides and carbides studied by angle-resolved photoemission spectroscopy. Diss.N 127. Linkoping Univ., Linkoping. 1985 Google Scholar
2. Lindstrom, J., Johansson, L.I., Persson, P. et al. Phys. Rev. B, 1989. Vol.36. P.837 Google Scholar
3. Wimmer, E., Neckel, A., Freeman, A.J. Phys. Rev. B. 1985.Vol.31. P.2370 Google Scholar
4. Fajimori, A., Minami, F., Tsuda, N. Surf. Sci. 1982. Vol.121. P.199 Google Scholar
5. Gubanov, V.A., Ivanovsky, A.L., Ryzkov, M.V. Quantum chemistry in material science. Moskva, Nauka. 1987 Google Scholar
6. Voitovitsch, N. Oxydation of carbides and nitrides. Kiev. Naukova Dumka. 1981 Google Scholar