Abstract
The electronic structures of ScB2, TiB2, VB2, CrB2 and MnB2 have been examined by theoretical investigations. The band structures and accompanying density-of-states plots are presented. The calculated Fermi Levels are, −5.6 eV (ScB2), −5.7 eV (TiB2), −6.3 eV (VB2), −7.1 eV (CrB2), and −7.8 eV (MnB2). The valence bands at the Fermi Edge are localised about the metal 3d orbitals. The charge distributions of the diborides are obtained from the density-of-states plots and show that the metals possess the following positive charges: Sc (+2.28), Ti (+1.99), V (+1.85), Cr (+1.52), and Mn (+1.08). The bonding within the diborides is explained with the help of solid-state calculations at a Special Point and quasi-molecular cluster calculations.
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McAllister, A. I., Cuthill, J. R., Williams, M. L., Dobbyn, R. C.: Proc. Int. Symp. on X-Ray Spec. and Elect. Struct. of Matter, Munich 1972
Liu, S. H., Kopp, L., England, W. E., Myron, H. W.: Phys. Rev. B11, 3463 (1975)
Perkins, P. G., Sweeny, A. V. J.: J. Less-Common Metals 47, 165 (1976)
Goryachev, Yu. M., Kovenskaya, B. A., Samsonov, G. V.: Physica 8, 35 (1974)
Samsanov, G. V., Kovenskaya, B. A., Serebryakova, T. I.: Doklady AN SSSR, A12, 976 (1971)
Armstrong, D. R., Breeze, A., Perkins, P. G.: J. Chem. Soc., Faraday Trans. II, 73, 952 (1977)
Armstrong, D. R., and Perkins, P. G.: J. Chem. Soc., Faraday Trans. II 75, 12 (1979)
Armstrong, D. R.: J. Less Common Metals 67, 191 (1979)
Ammeter, J.H., Burgi, H.-B., Thibeault, J.C., Hoffmann, R.: J. Am. Chem. Soc. 100, 3686 (1978)
Peshev, P., Etourneau, J., Naslain, R.: Mat. Res. Bull. 5, 319 (1970)
Gebhardt, J. J., Cree, R. F.: J. Am. Ceram. Soc. 48, 262 (1965)
Norton, J. T., Blumenthal, H., Sindeband, S. J.: Trans. AIME 185, 749 (1949)
Keissling, R.: Acta Chem. Scand. 3, 595 (1949)
Fruchart, R., Michel, A.: C.R. Acad. Sc. Paris 251, 2953 (1960)
Perkins, P. G., Stewart, J. J. P.: J. Chem. Soc. Faraday Trans. II, 76, 520 (1980)
Lyakhovskaya, I. I., Zimkina, T. M., Fomichev, V. A.: Soviet Phys., Solid State 12, 138 (1970)
Mott, N. F., Davis, E. A.: Electronic processes in non-crystalline materials, Oxford: Oxford University Press 1971
Armstrong, D. R., Perkins, P. G. Stewart, J. J. P.: J. Chem. Soc. Dalton Trans. 838 (1973)
Armstrong, D. R., Perkins, P. G., Stewart, J. J. P.: J. Chem. Soc. Dalton Trans. 2273 (1973)
Castaing, J., Caudron, R., Toupance, G., Costa, P.: Solid State Comm. 7, 1453 (1969)
Tyan, Y. S., Toth, L. E., Chang, Y. A.: J. Phys. Chem. Solids 30, 785 (1969)
Kuentzler, R.: C.R. Acad. Sc. Paris 270, B197 (1970)
Guy, C. N.: J. Phys. Chem. Solids 37, 1005 (1976)
Cadeville, M. C., J. Phys. Chem. Solids 27, 667 (1966)
Castaing, J., Costa, P.: Boron and refractory Borides, p. 390. New York: Springer-Verlag 1977
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Armstrong, D.R. The electronic structure of the first-row transition-metal diborides. Theoret. Chim. Acta 64, 137–152 (1983). https://doi.org/10.1007/BF00550328
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DOI: https://doi.org/10.1007/BF00550328