Calculation of the electronic band structure for the 3d-monoxides and the vacancy compound niobium oxide (Nb3O3).

Andersen O. K., Satpathy S.

Max-Planck-Inst. Festkoerperforsch., Stuttgart , D-7000, Fed. Rep. Ger.

A first-principles, canonical tight-binding method is given for calcg. the electronic structure. For transition metal (3d) monoxides with NaCl structure, self-consistently calcd. hopping integrals are given. The chem. binding is explained in the ordered vacancy compds. Nb3O3 and Ti5O5.

Basic Prop. Binary Oxides, [Proc. Colloq.] (1984), Meeting Date 1983, 21-42. Editors: Dominguez-Rodriguez, Arturo; Castaining, Jacques; Marquez, R. Publisher: Serv. Publ. Univ. Servilla, Serville, Spain. CODEN: 53XDA6.

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