S 53 Shein, I. R. First-principles study on the structural, cohesive and electronic properties of rhombohedral Mo2B5 as compared with hexagonal MoB2 [Текст] / I. R. Shein, K. I. Shein, A. L. Ivanovskii // Physica B: Condensed Matter (Amsterdam, Netherlands). - 2007. - Vol. 387, № 1-2. - С. 184-189. - Bibliogr. : p. 189 (33 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): БОРИД МОЛИБДЕНА -- AB INITIO РАСЧЕТЫ Аннотация: The full-potential linearized augmented plane wave method using the generalized gradient approximation (FLAPW–GGA) has been applied to provide comparison and contrast for Mo borides with various structural types: rhombohedral Mo2B5 versus hexagonal MoB2. The equilibrium lattice parameters, energies of formations, total and partial densities of states, electronic density distributions and the theoretical shapes of boron K-edge X-ray emission spectra are obtained and compared to available data Полный текст |