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    Strong Electron Correlations Determine Energetic Stability and Electronic Properties of Er-Doped Goldberg-Type Silicon Quantum Dots / P. V. Avramov [et al.] // J. Phys. Chem. C. - 2009. - Vol. 113, Is. 36. - P. 15964-15968, DOI 10.1021/jp904996e. - Cited Reference Count: 43. - Гранты: This work was supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Tcchnology Agency (JST) and a collaborative RFBR-JSPS Grant 0902-92107-Phi. One of the authors (S.I.) also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan. - Финансирующая организация: Japan Science and Tcchnology Agency (JST); RFBR-JSPS Grant; Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan . - SEP 10. - ISSN 1932-7447
Рубрики:
IMPLANTED POROUS SILICON
   AUGMENTED-WAVE METHOD
   MU M LUMINESCENCE
   SI NANOCRYSTALS
   THIN-FILMS
   BASIS-SET
   ERBIUM
   PHOTOLUMINESCENCE
   DENSITY
   PSEUDOPOTENTIALS
Кл.слова (ненормированные):
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,

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http://pubs.acs.org/doi/abs/10.1021/jp904996e.
Держатели документа:
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
Nagoya Univ, Inst Adv Res, Nagoya, Aichi 4648602, Japan
Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan
Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, D. G.; Irle, S.; Morokuma, K.
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