S 53 Shein, I. R. Electronic properties of the novel 18-K superconducting Y2C3 ascompared with 4-K YC2 from first principles calculations / I. R. Shein, A. L. Ivanovskii // Solid State Communications. - 2004. - Vol. 131. - P. 223-227 : il. - Bibliogr. : p. 226-227 (18 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): СВЕРХПРОВОДНИКИ -- РАСЧЕТЫ ПЕРВОПРИНЦИПНЫЕ -- КАРБИД ИТТРИЯ Аннотация: The electronic band structure and ground state properties of the recently discovered 18-K superconducting Y2C3 material Akimitsu et al., 2004) have been examined by the full-potential linear muffin-tin method–generalized gradient approximation method and compared with those of the 4-K superconductor YC2. The calculations show that the growth of TC for the yttrium sesquicarbide as compared with 4-K YC2 may be due to the electronic factor: the near-Fermi DOS for Y2C3 was found to be about 36.7% higher that for YC2. The Fermi level of the "ideal" Y2C3 is located near the local DOS minimum, and thesuperconductivity of Y2C3-based materials will be very sensitive to synthesis conditions (for example, pressure and annealing effects) and the presence of various impurities and lattice vacancies. Probably these factors may be used to vary the superconductivity of the Y2C3 phase over a wide range Полный текст |