Вид документа : Статья из журнала Шифр издания : 54/Z 18 Автор(ы) : Zainullina V. M., Korotin M. A., Kozhevnikov V. L. Заглавие : Electronic and magnetic structures and conductivity of strontium ferrite. An ab initio LSDA + U approach Место публикации : Russian Journal of Electrochemistry. - 2007. - Vol. 43, № 5. - С. 570-575 Примечания : Библиогр. : с. 575 (16 назв.) ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): феррит стронция--электронная структура Аннотация: Using the first-principle nonempirical linear muffin-tin orbital method in the tight-binding approximation (TB-LMTO) to the LSDA + U approximation, the electronic and magnetic structures and defect formation in strontium ferrite Sr3Fe2O6 are studied. It is found that Sr3Fe2O6 is a G type antiferromagnetic with the semiconductor electronic structure. The calculated band gap of 1.82 eV agrees well with experimental value (~2 eV). The ferrite spectrum corresponds to that of a semiconductor with a band gap of charge transfer. Iron ions in Sr3Fe2O6 are in a high-spin state and have configuration t2g↑3 eg↑2 eg↓1. The calculated local magnetic moment on the iron ions is 3.9μB. The presence of iron ions with a magnetic moment approaching 4μB in Sr3Fe2O6 is explained by strong hybridization of 3d orbitals of iron and 2p orbitals of oxygen. The high-spin state of iron ions is described by d5+d6L states with predominant contribution d6L, where L is a hole on oxygen. Based on ab initio LSDA + U calculations, various types and configurations of defects in the oxygen sublattice (oxygen vacancies, anti-Frenkel defects) are studied and a model for ionic transport in Sr3Fe2O6is proposed Держатели документа: Центральная научная библиотека УрО РАН Доп.точки доступа: Korotin, M. A.; Kozhevnikov, V. L.; Кожевников Виктор Леонидович