Strong Electron Correlations Determine Energetic Stability and Electronic Properties of Er-Doped Goldberg-Type Silicon Quantum Dots

Тип публикации: статья из журнала

Год издания: 2009

Идентификатор DOI: 10.1021/jp904996e

Ключевые слова: Ab initio, Atomic structure, Density functionals, Empirical pseudo-potential, Endohedrals, Energetic stability, Er-doped, Erbium complexes, Erbium ion, Experimental data, Hartree-fock, Many body perturbation theory, Mass centers, Perturbation approach, Plane wave, Pseudopotentials, Quantum Dot, Silicon quantum dots, Strong binding, Strong electron correlations, Theoretical result, Crystal atomic structure, Electron correlations, Electron density measurement, Electronic properties, Electronic structure, Erbium, Perturbation techniques, Structural optimization, Semiconductor quantum dots

Аннотация: Atomic and electronic structures of Goldberg-type silicon quantum dots and their endohedral erbium complexes were studied using ab initio and plane wave pseudopotential density functional and Moller-Plesset many-body perturbation theories. During atomic structure optimizations, the erbium ions occupy mass centers inside the central hollows of quantum dots of different symmetries. It was found that strong electron correlations within the Er 4f shell taken into account by empirical pseudopotential and post-Hartree-Fock perturbation approaches are responsible for strong binding of Er ions to quantum dots. We elucidate the effects of symmetry and discuss theoretical results in comparison to available experimental data,

Ссылки на полный текст

Издание

Журнал: JOURNAL OF PHYSICAL CHEMISTRY C

Выпуск журнала: Vol. 113, Is. 36

Номера страниц: 15964-15968

ISSN журнала: 19327447

Место издания: WASHINGTON

Издатель: AMER CHEMICAL SOC

Авторы

  • Avramov P.V. (Siberian Federal University)
  • Kuzubov A.A. (Siberian Federal University)
  • Fedorov D.G. (RICS,National Institute of Advanced Industrial Science and Technology (AIST))
  • Irle S. (Fukui Institute for Fundamental Chemistry,Kyoto University)
  • Morokuma K. (Fukui Institute for Fundamental Chemistry,Kyoto University)

Вхождение в базы данных

Информация о публикациях загружается с сайта службы поддержки публикационной активности СФУ. Сообщите, если заметили неточности.

Вы можете отметить интересные фрагменты текста, которые будут доступны по уникальной ссылке в адресной строке браузера.