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A Challenge toward novel quaternary sulfides SrLnCuS3 (Ln = La, Nd, Tm): Unraveling synthetic pathways, structures and properties / A. V. Ruseikina, M. V. Grigoriev, L. A. Solovyov [et al.] // Int. J. Mol. Sci. - 2022. - Vol. 23, Is. 20. - Ст. 12438, DOI 10.3390/ijms232012438. - Cited References: 62. - The research was funded by the Tyumen Oblast Government, as part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3). This work was supported by state assignment of the Ministry of Science and Higher Education of the Russian Federation (Project Reg. No. 720000Φ.99.1.Б385AA13000) . - ISSN 1422-0067
Кл.слова (ненормированные):
inorganic materials -- quaternary sulfide -- synthesis -- crystal structure -- ab initio calculations -- magnetic measurements -- spectroscopy
Аннотация: We report on the novel heterometallic quaternary sulfides SrLnCuS3 (Ln = La, Nd, Tm), obtained as both single crystals and powdered samples. The structures of both the single crystal and powdered samples of SrLaCuS3 and SrNdCuS3 belong to the orthorhombic space group Pnma but are of different structural types, while both samples of SrTmCuS3 crystallize in the orthorhombic space group Cmcm with the structural type KZrCuS3. Three-dimensional crystal structures of SrLaCuS3 and SrNdCuS3 are formed from the (Sr/Ln)S7 capped trigonal prisms and CuS4 tetrahedra. In SrLaCuS3, alternating 2D layers are stacked, while the main backbone of the structure of SrNdCuS3 is a polymeric 3D framework [(Sr/Ln)S7]n, strengthened by 1D polymeric chains (CuS4)n with 1D channels, filled by the other Sr2+/Ln3+ cations, which, in turn, form 1D dimeric ribbons. A 3D crystal structure of SrTmCuS3 is constructed from the SrS6 trigonal prisms, TmS6 octahedra and CuS4 tetrahedra. The latter two polyhedra are packed together into 2D layers, which are separated by 1D chains (SrS6)n and 1D free channels. In both crystal structures of SrLaCuS3 obtained in this work, the crystallographic positions of strontium and lanthanum were partially mixed, while only in the structure of SrNdCuS3, solved from the powder X-ray diffraction data, were the crystallographic positions of strontium and neodymium partially mixed. Band gaps of SrLnCuS3 (Ln = La, Nd, Tm) were found to be 1.86, 1.94 and 2.57 eV, respectively. Both SrNdCuS3 and SrTmCuS3 were found to be paramagnetic at 20-300 K, with the experimental magnetic characteristics being in good agreement with the corresponding calculated parameters.

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Держатели документа:
Laboratory of Theory and Optimization of Chemical and Technological Processes, University of Tyumen, Tyumen, 625003, Russian Federation
Federal Research Center KSC SB RAS, Institute of Chemistry and Chemical Technology, Krasnoyarsk, 660036, Russian Federation
Institute of Natural Sciences and Mathematics, Ural Federal University named after the First President of Russia B.N. Yeltsin, Mira Str. 19, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Department of Photonics and Laser Technology, Siberian Federal University, Krasnoyarsk, 660079, Russian Federation
Institute of Physics and Technology, University of Tyumen, Volodarskogo Str. 6, Tyumen, 625003, Russian Federation
Institute of Inorganic Chemistry, University of Stuttgart, Stuttgart, D-70569, Germany
Scientific and Educational and Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Yeltsin, Mira Str. 19, Russian Federation
«Advanced Materials for Industry and Biomedicine» Laboratory, Kurgan State University, Sovetskaya Str. 63/4, Kurgan, 640020, Russian Federation
University of Tyumen, Volodarskogo Str. 6, Tyumen, 625003, Russian Federation

Доп.точки доступа:
Ruseikina, A. V.; Grigoriev, M. V.; Solovyov, L. A.; Chernyshev, V. A.; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Krylov, A. S.; Крылов, Александр Сергеевич; Krylova, S. N.; Крылова, Светлана Николаевна; Shestakov, N. P.; Шестаков, Николай Петрович; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Garmonov, A. A.; Matigorov, A. V.; Eberle, M. A.; Schleid, T.; Safin, D. A.
}
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    A New Nonlinear Optical Selenide Crystal AgLiGa2Se4 with Good Comprehensive Performance in Mid-Infrared Region / A. Yelisseyev, S. Lobanov, M. Molokeev [et al.] // Adv. Opt. Mater. - 2021. - Vol. 9, Is. 5. - Ст. 2001856, DOI 10.1002/adom.202001856. - Cited References: 32. - Crystal growth and investigation of physical properties were supported by Russian Science Foundation, Russia (#19‐12‐00085). Spectroscopic data were obtained at the Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, Russia; Ministry of Science and Higher Education, Russia (performed on a state assignment). The work on first‐principles calculations also supported by National Science Foundation in China (No.51872297) and Fujian Institute of Innovation (FJCXY18010201) in Chinese Academy of Sciences . - ISSN 2195-1071
   Перевод заглавия: Новый нелинейно-оптический кристалл селенида AgLiGa2Se4 с хорошими комплексными характеристиками в средней инфракрасной области
Кл.слова (ненормированные):
crystal growth -- first principles calculations -- inorganic functional materials -- laser damage threshold -- second harmonic generation
Аннотация: Mid‐infrared (mid‐IR) nonlinear optical (NLO) crystals are indispensable for the mid‐IR lasers generation with tunable wavelengths from 3 to 20 µm. AgGaSe2 is a commercial mid‐IR NLO crystal with the highest figures of merit, but suffers low laser damage threshold (LDT). To achieve the balance of optical transmission, NLO effect, and LDT, it is proposed to molecularly modify the AgGaSe2 structure by introducing the [LiSe4] tetrahedra, and successfully grow large crystals of a new selenide AgLiGa2Se4. The replacement of half of the heavy Ag+ cations with light Li+ increases the band gap to 2.2 eV (vs. 1.7 eV in AgGaSe2). The LDT value in AgLiGa2Se4 increases five times compared to that in AgGaSe2, while keeping a relatively large NLO susceptibility of 26 pm V−1. Moreover, the thermal expansion coefficients in AgLiGa2Se4 are approximately two times lower in absolute value compared with AgGaSe2, which is beneficial to the large crystal growth. All these advantages would make AgLiGa2Se4 a new promising NLO crystal for mid‐IR laser applications.

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Держатели документа:
Laboratory of Lithospheric Mantle and Diamond Deposits, Laboratory of Crystal Growth, Sobolev Institute of Geology and Mineralogy SB RAS, Novosibirsk, 630090, Russian Federation
Department of Physics Laboratory of Functional materials, Novosibirsk State University, Novosibirsk, 630090, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics SB RAS, Krasnoyarsk, 660036, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, 680021, Russian Federation
Department of Engineering Physics and Radioelectronic, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Technical Institute of Physics and Chemistry CAS, Beijing, 100190, China
University of Chinese Academy of Sciences, Beijing, 100190, China
Laboratory of Condensed Matter Spectroscopy, Institute of Automation and Electrometry SB RAS, Novosibirsk, 630090, Russian Federation

Доп.точки доступа:
Yelisseyev, A.; Lobanov, S.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Zhang, S.; Pugachev, A.; Lin, Z.; Vedenyapin, V.; Kurus, A.; Khamoyam, A.; Isaenko, L.
}
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Varganov, S. A.
Ab initio calculations of endo- and exohedral C-60 fullerene complexes with Li+ ion and the endohedral C-60 fullerene complex with Li-2 dimer / S. A. Varganov, P. V. Avramov, S. G. Ovchinnikov // Phys. Solid State. - 2000. - Vol. 42, Is. 2. - P. 388-392, DOI 10.1134/1.1131218. - Cited References: 16 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-STRUCTURE
ENERGIES
C60
Аннотация: The results of ab initio Hartree-Fock calculations of endo- and exohedral C-60 fullerene complexes with the Li+ ion and Li-2 dimer are presented. The coordination of the Li+ ion and the Li-2 dimer in the endohedral complexes and the coordination of Li+ ion in the exohedral complex of C-60 fullerene are determined by the geometry optimization using the 3-21G basis set. In the endohedral Li+C60 complex, the Li+ ion is displaced from the center of the C-60 cage to the centers of carbon hexa- and pentagons by 0.12 nm. In the Li-2 dimer encapsulated inside the C-60 cage, the distance between the lithium atoms is 0.02 nm longer than that in the free molecule. The calculated total and partial one-electron densities of states of C-60 fullerene are in good agreement with the experimental photoelectron and X-ray emission spectra. Analysis of one-electron density of states of the endohedral Li+@C-60 complex indicates an ionic bonding between the Li atoms and the C-60 fullerene. In the Li+C60 and Li+@C-60 complexes, there is a strong electrostatic interaction between the Li+ ion and the fullerene. (C) 2000 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Kirenskii Inst Phys, Siberian Div, Krasnoyarsk 660036, Russia
Siberian Aerosp Acad, Krasnoyarsk 660014, Russia
ИФ СО РАН

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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Maksimov, E. G.
Ab initio calculations of the physical properties of ionic crystals / E. G. Maksimov, V. I. Zinenko, N. G. Zamkova // Phys. Usp. - 2004. - Vol. 47, Is. 11. - P. 1075-1099, DOI 10.1070/PU2004v047n11ABEH001796. - Cited References: 90 . - ISSN 1063-7869

РУБ Physics, Multidisciplinary
Рубрики:
STRUCTURAL PHASE-TRANSITION
   LOCAL-FIELD CORRECTIONS
   INDUCED BREATHING MODEL
   ZINC-BLENDE STRUCTURE
   ELECTRON-GAS THEORY
   LATTICE-DYNAMICS
   MICROSCOPIC CALCULATIONS
   MACROSCOPIC POLARIZATION
   STATISTICAL-MECHANICS
   1ST-PRINCIPLES THEORY
Аннотация: First-principles calculations of the physical properties of ionic crystals are reviewed. Two markedly different approaches within the framework of the density functional theory are described. In one of them, the electron spectrum and wave functions are treated within the standard band picture based on the solution of Kohn-Sham equations. In the second approach, the total electron density of a crystal is represented as a super-position of the densities of individual ions. The problem of determining the electric polarization of a crystal is discussed for each approach. It is shown that it is the use of Bloch functions rather than the physics of the phenomenon that complicates the solution of this problem within the Kohn-Sham framework. The deformable and polarizable ion model is described in detail, and its application to calculating many properties of ionic crystals, including the lattice dynamics and structural stability of crystal phases, is discussed.

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Держатели документа:
Russian Acad Sci, PN Lebedev Phys Inst, Moscow 119991, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
P N Lebedev Physics Institute, Russian Academy of Sciences, Leninskii prosp. 53, 119991 Moscow, Russian Federation
L V Kirenskii Inst. of Phys., Siberian Division, Russian Academy of Sciences, Akademgorodok, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Zinenko, V. I.; Зиненко, Виктор Иванович; Zamkova, N. G.; Замкова, Наталья Геннадьевна
}
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Zhandun, V. S.
Ab initio comparative study of the magnetic, electronic and optical properties of AB2O4 (A, B= Mn, Fe) spinels / V. S. Zhandun, A. V. Nemtsev // Mater. Chem. Phys. - 2021. - Vol. 259. - Ст. 124065, DOI 10.1016/j.matchemphys.2020.124065. - Cited References: 32. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project № 19-42-240016: «Control of structural, magnetic, electronic, and optical properties by pressure and intercalation into functional compounds with a spinel structure containing 3d and 4f ions » The calculations were performed with the computer resources of “Complex modeling and data processing research installations of mega-class” SRC “Kurchatovsky Institute” (http://ckp.urcki.ru) . - ISSN 0254-0584. - ISSN 1879-3312
Кл.слова (ненормированные):
Ab initio calculations -- Spinel -- Magnetic and electronic properties -- Optical properties -- Inverse structure -- Manganese and iron oxides
Аннотация: The comparison of the magnetic, electronic, and optical properties of the spinel transition-metal oxides AB2O4 (A, B = Fe, Mn) and their relationship with the structure and composition were studied within DFT-GGA + U approximation. The spinels were considered both in the normal and inverse structure. We have found that regardless of composition and structure, the studied spinels are ferrimagnetic with antiparallel magnetic moments on A- and B-site cations. Electronic and structural properties of spinels depend on the composition: FeMn2O4 has a tetragonal structure and half-metallic properties; however, in the inverse FeMn2O4, the bandgap opens for the spin-up channel. MnFe2O4 is a cubic insulator with a bandgap of about 1.5 eV, which decreases in the inverse structure. The superexchange constants estimate within the simple indirect coupling model and have values close to the experimental ones. The total magnetization of FeMn2O4 is drop-down to zero under hydrostatic pressure above 60 GPa due to the strong dependence of the magnetic moment of octahedral manganese ion on the pressure. The microscopic mechanisms of the relationship between the structure, composition and properties are studied.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center, Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences, 660036, Krasnoyarsk, Russia

Доп.точки доступа:
Nemtsev, A. V.; Немцев, А. В.; Жандун, Вячеслав Сергеевич
}
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Zhandun, V. S.
Ab initio study of the magnetic, optical and electronic properties of spinel Co3O4 within DFT and GW approaches / V. S. Zhandun, A. Nemtsev // J. Magn. Magn. Mater. - 2020. - Vol. 499. - Ст. 166306, DOI 10.1016/j.jmmm.2019.166306. - Cited References: 65. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project № 18-42-243019: «First-principles studies of the polarization, magnetic, electronic, and magnetoelectric properties of functional compounds with a spinel structure containing 3d and 4f ions». The calculations were performed with the computer resources of “Complex modeling and data processing research installations of mega-class ”SRC“ Kurchatovsky Institute” (http://ckp.urcki.ru). . - ISSN 0304-8853. - ISSN 1873-4766
Кл.слова (ненормированные):
Ab initio calculations -- GW approximation -- Spinel -- Magnetic and electronic properties -- Optical properties -- Low-spin -- High-spin transition
Аннотация: The spinel cobalt oxide Co3O4 is an antiferromagnetic semiconductor containing two non-equivalent Co2+ and Co3+ cobalt ions with different local environments and different magnetic moments. We have performed ab initio study and comparison of the electronic, magnetic and optical properties of Co3O4 within GGA, GGA + U, and G0W0 approximations. GGA correctly predicts Co3O4 to be a semiconductor, but severely underestimates the bandgap. G0W0 approximations increase the bandgap indicating a better description of the cobalt localized d-states. The spectral weights of the bands near Fermi energy are about 0.5. Ab initio calculations confirm that the low-spin state of Co3+ ion arises due to the local environment and the crystal effect field. The investigation of the pressure dependencies of magnetic properties revealed the appearance of Co3+ ion abrupt transition from low-spin state to high-spin state under tensile pressure. This allows manipulating the spin state of Co3+ ions through the pressure or strain.

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Держатели документа:
Kirensky Institute of Physics - Federal Research Center “Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences”, 660036 Krasnoyarsk, Russia
Reshetnev Siberian State University of Science and Technology, 660037 Krasnoyarsk, Russia

Доп.точки доступа:
Nemtsev, A. V.; Немцев, Андрей В.; Жандун, Вячеслав Сергеевич
}
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ZEIN, N. E.
ABINITIO CALCULATIONS OF PHONON FREQUENCIES AND DIELECTRIC-CONSTANTS IN A(4)B(6) COMPOUNDS / N. E. ZEIN, V. I. ZINENKO, A. S. FEDOROV // Phys. Lett. A. - 1992. - Vol. 164, Is. 1. - P. 115-119, DOI 10.1016/0375-9601(92)90916-A. - Cited References: 20 . - ISSN 0375-9601

РУБ Physics, Multidisciplinary
Рубрики:
IV-VI COMPOUNDS
CRYSTAL-STRUCTURE
Аннотация: The transverse and longitudinal optical frequencies at q = 0, the dielectric constant and the effective charges are calculated for the A4B6 type family of the semiconducting compounds GeTe, SnTe and PdTe. The calculations are performed in the framework of the density functional method with the use of the norm-conserving "first-principles" pseudopotentials. The estimated ferroelectric phase transition temperatures and a number of other calculated quantities turned out to be in good agreement with the experimental data. The variations of the electronic structure in the row PbTe-GeTe, which promote the ferroelectric phase transition for GeTe, are discussed.

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Держатели документа:
LV KIRENSKY PHYS INST,KRASNOYARSK 660036,USSR
ИФ СО РАН

Доп.точки доступа:
ZINENKO, V. I.; Зиненко, Виктор Иванович; FEDOROV, A. S.; Федоров, Александр Семенович
}
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Are there two types of f-electrons in Pr-metal? / U. . Lundin [et al.] // Physica B. - 1999. - Vol. 259-61. - P. 231-232, DOI 10.1016/S0921-4526(98)00790-X. - Cited References: 1 . - ISSN 0921-4526

РУБ Physics, Condensed Matter
Рубрики:

Кл.слова (ненормированные):
band calculations -- Hubbard model -- f-electrons
Аннотация: We show that in order to properly describe the bonding properties of strongly correlated systems, here demonstrated for praseodymium metal, it is necessary to split the f-electron system into two parts. Using perturbation theory from the atomic limit we show that LDA-based calculations with f-electrons in the core can be considered as the limit of an infinite Hubbard U. Then, the correction to the total energy proportional to 1/U makes the upper f(2)-->f(3) intra-atomic transitions (IT) important. Mixing interaction and f-f-hopping delocalize these IT and some of them become populated. These IT give an additional contribution to the cohesive energy. This gain in energy is the reason for the separation of the f-electron system into localized (with reduced spectral weight) and delocalized ones. (C) 1999 Elsevier Science B.V. All rights reserved.

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Держатели документа:
Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden
LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Condensed Matter Theory Group, Department of Physics, University of Uppsala, P.O. Box 530, 751 21 Uppsala, Sweden
Kirensky Institute of Physics, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Lundin, U.; Sandalov, I.; Eriksson, O.; Johansson, B.; International Conference on Strongly Correlated Electron Systems(1998 ; JUL 15-18 ; Paris, France)
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Atomic and electronic structure of MAX-phase Cr2AlC studied by DFT calculations / D. Ivanova, N. Fedorova, V. Kozak [et al.] // International workshop on the properties of functional MAX-materials (2nd FunMax) : book of abstracts / org. com. M. Farle [et al.]. - 2021. - P. 37

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Доп.точки доступа:
Farle, M. \org. com.\; Ovchinnikov, S. G. \org. com.\; Овчинников, Сергей Геннадьевич; Tarasov, A. S. \org. com.\; Тарасов, Антон Сергеевич; Smolyarova, T. E. \org. com.\; Смолярова, Татьяна Евгеньевна; Ivanova, D.; Fedorova, N.; Kozak, V.; Shubin, A.; Tomilin, F. N.; Томилин, Феликс Николаевич; International workshop on functional MAX-materials(2 ; 2021 ; Sept. 14-17 ; Krasnoyarsk (on-line)); Kirensky Institute of Physics; Siberian Federal Univercity
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10.

Band-gap unification of partially Si-substituted single-wall carbon nanotubes / P. V. Avramov [et al.] // Phys. Rev. B. - 2006. - Vol. 74, Is. 24. - Ст. 245417, DOI 10.1103/PhysRevB.74.245417. - Cited References: 72 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
SILICON-CARBIDE NANOTUBES
   DENSITY-FUNCTIONAL THEORY
   TOTAL-ENERGY CALCULATIONS
   WAVE BASIS-SET
   ELECTRONIC-STRUCTURE
   AB-INITIO
   NANORODS
   EXCITATIONS
   TRANSITION
   NANOWIRES
Аннотация: The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the local-density approximation (LDA) plane wave band structure calculations. Consecutive substitution of carbon atoms by Si leads to a gap opening in the energetic spectrum of the metallic (8,8) SWCNT with approximately quadratic dependence of the band gap upon the Si concentration. The same substitution for the semiconductor (10,0) single wall carbon nanotubes (SWCNT) results in a band gap minimum (0.27 eV) at similar to 25% of Si concentration. In the Si concentration region of 12-18 %, both types of nanotubes have less than 0.5 eV direct band gaps at the Gamma-Gamma point. The calculation of the chiral (8,2) SWSi0.15C0.85NT system gives a similar (0.6 eV) direct band gap. The regular distribution of Si atoms in the atomic lattice is by similar to 0.1 eV/atom energetically preferable in comparison with a random distribution. Time dependent density functional theory (DFT) calculations showed that the silicon substitution sufficiently increases (roughly by one order of magnitude) the total probability of optical transitions in the near infrared region, which is caused by the opening of the direct band gap in metallic SWCNTs, the unification of the nature and energy of the band gaps of all SWCNT species, the large values of Si3p parallel to r parallel to Si3s radial integrals and participation of Si3d states in chemical bonding in both valence and conductance bands.

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Держатели документа:
Japan Atom Energy Res Inst, Adv Sci Res Ctr, Takasaki Branch, Takasaki, Gumma 3701292, Japan
RAS, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
RAS, Inst Biochem Phys, Moscow 119991, Russia
AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
Kyoto Univ, Dept Energy Sci & Technol, Sakyo Ku, Kyoto 6068501, Japan
ИФ СО РАН
Takasaki-branch, Advanced Science Research Center, Japan Atomic Energy Agency, Takasaki, 370-1292, Japan
L.V. Kirensky Institute of Physics SB RAS, 660036 Krasnoyarsk, Russian Federation
Institute of Biochemical Physics of RAS, 119991 Moscow, Russian Federation
Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, 305-8568, Japan
Department of Energy Science and Technology, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sorokin, P. B.; Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. G.; Maeda, Y.
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