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Lyubutin, I. S.
Spin crossovers in Mott-Hubbard insulators at high pressures / I. S. Lyubutin, S. G. Ovchinnikov // J. Magn. Magn. Mater. - 2012. - Vol. 324, Is. 21. - P. 3538-3541, DOI 10.1016/j.jmmm.2012.02.084. - 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. . - ISSN 0304-8853

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
ELECTRONIC-TRANSITION
   MAGNETIC COLLAPSE
   PHASE-TRANSFORMATIONS
   BIFEO3 CRYSTAL
   METAL-OXIDES
   METALLIZATION
Кл.слова (ненормированные):
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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Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Moscow International Symposium on Magnetism(5 ; 2011 ; Aug. ; 21-25 ; Moscow)
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Density-functional theory study of the electronic structure of thin Si/SiO2 quantum nanodots and nanowires / P. V. Avramov [et al.] // Phys. Rev. B. - 2007. - Vol. 75, Is. 20. - Ст. 205427, DOI 10.1103/PhysRevB.75.205427. - Cited References: 63 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
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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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Takasaki Branch, Takasaki, Gumma 3701292, Japan
Russian Acad Sci, LV Kirensky Phys Inst, SB, Krasnoyarsk 660036, Russia
Russian Acad Sci, NM Emanuel Inst Biochem Phys, Moscow 119334, Russia
Kyoto Univ, Dept Energy Sci & Technol, Kyoto 6068501, Japan
ИФ СО РАН

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Sorokin, P. B.; Tomilin, F. N.; Томилин, Феликс Николаевич; Maeda, Y.
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