B 22 Bannikov, V. V. Band structure, elastic and magnetic properties, and stability of antiperovskites MCNi3 (M = Y-Ag) according to FLAPW-GGA calculations [Текст] / V. V. Bannikov, I. R. Shein, A. L. Ivanovski // Physics of the Solid State. - 2007. - Vol. 49, № 9. - С. 1704-1714. - Библиогр. : с. 1713 (41 назв.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): АНТИПЕРОВСКИТЫ -- КАРБИДЫ -- МЕЖАТОМНОЕ ВЗАИМОДЕЙСТВИЕ Аннотация: Using the full-potential linearized augmented plane wave method (FLAPW) and the WIEN2k software package, calculations of the band structure and the elastic and magnetic properties of the ternary antiperovskite carbides MCNi3, where M = Y, Zr,..., Ag (overall, nine compounds) are performed and the features of interatomic interactions in them are considered. Stability of these antiperovskite compounds depending on the 4d metal is discussed based on the calculated energies of formation of MCNi3 from the corresponding elements (according to the formal reaction M + C + 3Ni - MCNi3), and the conclusion is drawn that the YCNi3, ZrCNi3, and PdCNi3 antiperovskites can be synthesized. The obtained results are compared with the available data on known isostructural nickel-based carbides (antiperovskites MgCNi3, ZnCNi3) Полный текст |