E 43 Electronic and magnetic properties of beryllium oxide with 3d impurities from first-principles calculations [Текст] / M. A. Gorbunova, I. R. Shein, Yu. N. Makurin, V. S. Kiiko, A. L. Ivanovskii // Physica B: Condensed Matter (Amsterdam, Netherlands). - 2007. - Vol. 400, № 1-2. - С. 47-52. - Bibliogr. : p. 52 (35 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ОКСИД БЕРИЛЛИЯ -- ПЕРВОПРИНЦИПНЫЕ РАСЧЕТЫ -- ЭЛЕКТРОМАГНИТНЫЕ СВОЙСТВА Аннотация: The ab initio VASP–PAW method with the generalized gradient approximation (GGA) has been applied to predict the electronic and magnetic properties of wurtzite-like beryllium oxide (BeO) doped with all 3d metals. Adding of 3d metal ions into BeO transforms the initial non-magnetic insulator BeO into series of magnetic and non-magnetic materials with various functional properties Полный текст |