I-69 Intrinsic point defects and electron-energetic characteristics of hexagonal monoxide of beryllium [Текст] / A. A. Sofronov, M. A. Gorbunova, Yu. N. Makurin, V. S. Kiiko, A. L. Ivanovskii // Journal of Structural Chemistry. - 2006. - Vol. 47, № 4. - С. 760-763. - Библиогр. : с. 763 (13 назв.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): МОНООКСИД БЕРИЛЛИЯ -- ДЕФЕКТНОСТЬ Аннотация: Using the zone method of a linear combination of plane waves for the supercell model, there have been studied energy and electron states of beryllium monoxide with intrinsic point defects: the vacancy in the sub-lattice of beryllium + interstitial atom of Be {V(Be)+Be(i)}. The most stable among the considered configurations of defects are the vacancies and interstitial atoms of beryllium Be(i)o occupying octahedral positions at R(V(Be)– Be(i)0 ) ~ 3.15-3.35 Å distances from each other. Depending on the configuration of defects, the forbidden gap of beryllium oxide can change by ~0.4-2.4eV Полный текст |