S 53 Electronic properties of ThSiO4 polymorphs (thorite and huttonite) from first principles calculations [Text] / I. R. Shein, K. I. Shein, N. I. Medvedeva, A. L. Ivanovskii // Physica status solidi B. - 2006. - Vol. 243. - PR44-R46. - Bibliogr. : p. R46 (15 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): СИЛИКАТ ТОРИЯ -- ПЕРВОПРИНЦИПНЫЕ РАСЧЕТЫ -- ПОЛИМОРФИЗМ Аннотация: The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (FLAPW-GGA) is used to understand the electronic properties of the tetragonal (thorite) and monoclinic (huttonite) polymorphs of thorium orthosilicate and charge density were obtained for the first time and applied to describe the chemical bonding. Both ThSiO4 phases are insulating; the Th 5f states are itinerant and overlap with O 2p bands, the chemical bonding in the both phases is a combination of covalent and ionic typesThSiO4. Electronic bands, total and partial density of states Полный текст |