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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lyubutin I. S., Ovchinnikov S. G.
Заглавие : Spin crossovers in Mott-Hubbard insulators at high pressures
Коллективы : Moscow International Symposium on Magnetism
Место публикации : J. Magn. Magn. Mater.: Elsevier Science BV, 2012. - Vol. 324, Is. 21. - P.3538-3541. - ISSN 0304-8853, DOI 10.1016/j.jmmm.2012.02.084
Примечания : Cited References: 16. - We acknowledge the help and discussions with Drs. A.G. Gavriliuk, V.V. Struzkin and J.F. Lin. Supports by RFBR (Grants # 09-02-00171, 10-02-00251, # 11-02-00636, # 11-02-00291, # 11-02-12089) and by the RAS Program "Strongly correlated electronic systems" are acknowledged.
Предметные рубрики: ELECTRONIC-TRANSITION
MAGNETIC COLLAPSE
PHASE-TRANSFORMATIONS
BIFEO3 CRYSTAL
METAL-OXIDES
METALLIZATION
Ключевые слова (''Своб.индексиров.''): electronic structure--spin crossover--high pressure--magnetic transition
Аннотация: The high-pressure induced phase transitions initiated by electronic transition in 3d ions from the high-spin (HS) to the low-spin (LS) state (HS-LS spin-crossover) are considered. Behavior of the system with d(6) electronic configuration is investigated in the ground state of zero temperature and critical pressure P-c. Magnetic properties of the Mott-Hubbard insulator (Mg1-xFex)O are studied in the vicinity of the quantum critical point (T=0, P-c). At the critical pressure of spin crossover P-c, the spin gap energy epsilon(S) between HS and LS states is zero. The quantum spins fluctuations HS double left right arrow LS do not require any energy, and the antiferromagnetism is destroyed in the quantum critical point by the first order transition. (C) 2012 Published by Elsevier B.V.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Fedorov A. S., Sorokin P. B., Tomilin F. N., Maeda Y.
Заглавие : Density-functional theory study of the electronic structure of thin Si/SiO2 quantum nanodots and nanowires
Место публикации : Phys. Rev. B: AMERICAN PHYSICAL SOC, 2007. - Vol. 75, Is. 20. - Ст.205427. - ISSN 1098-0121, DOI 10.1103/PhysRevB.75.205427
Примечания : Cited References: 63
Предметные рубрики: ERBIUM ION LUMINESCENCE
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
POROUS SILICON
OPTICAL-PROPERTIES
OXIDIZED SI
SEMICONDUCTOR NANOWIRES
PHASE-TRANSFORMATIONS
NANOCRYSTALS
CONFINEMENT
Аннотация: The atomic and electronic structures of a set of proposed pentagonal thin (1.6 nm in diameter) silicon/silica quantum nanodots (QDs) and nanowires (NWs) with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), were studied using cluster B3LYP/6-31G(*) and periodic boundary condition (PBC) plane-wave (PW) pseudopotential (PP) local-density approximation methods. The total density of states (TDOS) of the smallest quasispherical QD (Si-85) corresponds well to the PBC PW PP LDA TDOS of the crystalline silicon. The elongated SiQDs and SiNWs demonstrate the metallic nature of the electronic structure. The surface oxidized layer opens the band gap in the TDOS of the Si/SiO2 species. The top of the valence band and the bottom of conduction band of the particles are formed by the silicon core derived states. The theoretical band gap width is determined by the length of the Si/SiO2 clusters and describes the size confinement effect in the experimental photoluminescence spectra of the silica embedded nanocrystalline silicon with high accuracy.
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