Вид документа : Статья из журнала Шифр издания : 54/E 27 Автор(ы) : Shein K. I., Shein I. R., Medvedeva N. I., Shalaeva E. V., Kuznetsov M. V., Ivanovskii A. L. Заглавие : Effects of Atomic Relaxation and the Electronic Structure of Niobium (100) and (110) Surfaces Место публикации : The Physics of Metals and Metallography. - 2006. - Vol. 102, № 6. - С. 604-610: il. Примечания : Bibliogr. : p. 609-610 (19 ref.) ISSN: 0031-918X ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): ниобий--атомная релаксация--атомная структура--поверхности Аннотация: A comparative analysis of the atomic relaxation and electronic structure of niobium (100) and (110) surfaces has been carried out using the VASP-PAW method. The relaxation-induced changes in interlayer spacings of surface layers demonstrate an oscillating behavior but they substantially differ for the two analyzed surfaces; namely for the (110) surface with the closest atomic packing two outermost surface layers are contracted by 4.3% and the relaxation becomes noticeable for three outer layers, while for the more “open” (100) surface these quantities equal 13.1 and six layers, respectively. An analysis of the layer-by-layer distribution of the densities of states, spatial distribution of the charge density, and densities of states at the Fermi level indicates that the most considerable changes near Fermi level take place for (100) surface Доп.точки доступа: Shein, K. I.; Shein, I. R.; Medvedeva, N. I.; Медведева Надежда Ивановна; Shalaeva, E. V.; Kuznetsov, M. V.; Кузнецов Михаил Владимирович; Ivanovskii, A. L.; Ивановский Александр Леонидович