M 46 Medvedeva, N. I. Titanium, Vanadium, and Nickel Impurities in 3C-SiC: Electronic Structure and Lattice Relaxation Effects / N. I. Medvedeva, E. I. Yuryeva, A. L. Ivanovskii // Semiconductors. - 2002. - Vol. 36, № 7. - P751-754 : il. - Bibliogr. : p. 754 (16 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КАРБИД КРЕМНИЯ -- ТИТАН -- ВАНАДИЙ -- НИКЕЛЬ Аннотация: Variations of chemical bonding and lattice relaxation in cubic silicon carbide in the presence of 3d-series impurity atoms (M = Ti, V, and Ni) were studied within the total-potential version of the method of linear muffin-tin orbitals. Substitution of the silicon atom with M causes a displacement of the closest carbon atoms outward from the impurity atom; the greatest effect is observed for the Ti atom. The conducting properties in doped compounds vary from semiconductor for the titanium atom (electron conduction) and nickel (hole conduction) to metallic in the case of vanadium. Features of chemical bonding were analyzed on the basis of the cohesion energy and charge densities Полный текст |