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Библиотека института физики им. Л.В. Киренского СО РАН
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1.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Lykhin A. O., Novikova G. V., Kuzubov A. A., Staloverova N. A., Sarmatova N. I., Varganov S. A., Krasnov P. O.
Заглавие
: A complex of ceftriaxone with Pb(II): synthesis, characterization, and antibacterial activity study
Коллективы
: RFBR [14-03-31, 170 MOJI_a]
Место публикации
: J. Coord. Chem.: Taylor & Francis, 2014. - Vol. 67, Is. 16. - З2783-2794. - ISSN 0095-8972,
DOI
10.1080/00958972.2014.938065. - ISSN 1029-0389
Примечания
: Cited References: 48. - The reported study was supported by RFBR, research project No. 14-03-31, 170 MOJI_a and Krasnoyarsk regional fund for supporting scientific and technological activities. We thank the Center for Equipment Joint Use of the Siberian Federal University. We are grateful to the HPC Research Departments of Siberian Federal University and Moscow University Supercomputing Center (SKIF MSU "Chebyshev") for the access to the high-performance computer clusters.
Предметные рубрики:
BETA-LACTAM ANTIBIOTICS
TERNARY COMPLEX
METAL-COMPLEXES
BASIS-SETS
3 DECADES
RESISTANCE
COPPER(II)
CEPHALOSPORINS
EVOLUTION
1ST-ROW
Ключевые слова
(''Своб.индексиров.''): ceftriaxone lead(ii) complex--
dft
--ir spectroscopy--tga--antibacterial screening
Аннотация:
A Pb(II) complex with ceftriaxone (H2Ceftria) antibiotic was synthesized by reaction of ceftriaxone disodium salt (hemi)heptahydrate with lead nitrate in water–ethanol medium. The complex was characterized on the basis of complexometric titration, spectrophotometric and thermogravimetric analyses, capillary electrophoresis, IR, Raman and UV–vis spectroscopies, and density functional theory calculations. Pb(II) is five-coordinate with distorted square pyramidal geometry. The coordination of Ceftria2− to Pb(II) occurs through N and O of the triazine, lactam carbonyl, carboxylate, and amine groups. The antibacterial activity study showed that Klebsiella pneumoniae is resistant to [Pb(Ceftria)]·3H2O. The antibacterial activity of [Pb(Ceftria)]·3H2O against Staphylococcus aureus is reduced compared with ceftriaxone. In contrast, the antibacterial activity of [Pb(Ceftria)]·3H2O against Escherichia coli is 28% higher than that of ceftriaxone antibiotic.
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2.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Avramov P. V., Sakai S., Entani S., Matsumoto Y., Naramoto, Hiroshi
Заглавие
: Ab initio LC-
DFT
study of graphene, multilayer graphenes and graphite
Место публикации
: Chem. Phys. Lett.: Elsevier Science BV, 2011. - Vol. 508, Is. 1-3. - P.86-89. - ISSN 0009-2614,
DOI
10.1016/j.cplett.2011.04.016
Примечания
: Cited References: 32. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration.
Предметные рубрики:
DENSITY
NANORIBBONS
PERFORMANCE
FUNCTIONALS
FULLERENE
COBALT
FILMS
Аннотация:
Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE
DFT
approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable
DFT
approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.
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3.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Begunovich L. V., Kovaleva E. A., Korshunov M. M., Shabanov V. F.
Заглавие
: Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: A
DFT
study of the B800 part
Колич.характеристики
:7 с
Место публикации
: J. Photochem. Photobiol. A: Chem. - 2024. - Vol. 450. - Ст.115454. - ISSN 10106030 (ISSN),
DOI
10.1016/j.jphotochem.2023.115454. - ISSN 18732666 (eISSN)
Примечания
: Cited References: 42. - This work was supported by the state assignment of the Ministry of Science and Higher Education of the Russian Federation. Authors would like to thank Information Technology Centre, Novosibirsk State University for providing access to their supercomputers. L.V.B. would like to thank Irkutsk Supercomputer Center of SB RAS for providing the access to HPC-cluster «Akademik V.M. Matrosov» (Irkutsk Supercomputer Center of SB RAS, Irkutsk: ISDCT SB RAS; http://hpc.icc.ru, accessed 20.10.2023)
Аннотация:
We’ve studied the B800 part of Rhodoblastus acidophilus light-harvesting complex (LH2) by several quantum chemical techniques based on the density functional theory (
DFT
) and determined the specific method and a minimal reliable model suitable for further studies of the LH2. In addition to bacteriochlorophyll a molecules, the minimal model includes two α and one β chain amino acids. Within the model, we are able to reproduce the contribution of the B800 ring of nine bacteriochlorophyll a molecules to the near infrared Qy absorption band. We also discuss the use of hybrid
DFT
calculations for precise energy and optical estimations and
DFT
-based tight binding (DFTB) method for the large-scale calculations. Crucial importance of Hartree-Fock exchange interaction for the correct description of B800 peak position was shown.
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4.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Atuchin V. V., Isaenko L. I., Lobanov S. I., Goloshumova A. A., Molokeev M. S., Zhang Z., Zhang X., Jiang X., Lin Z.
Заглавие
: Anisotropic thermal expansion and electronic structure of LiInSe2
Место публикации
: Molecules. - 2022. - Vol. 27, Is. 16. - Ст.5078. - ISSN 14203049 (ISSN),
DOI
10.3390/molecules27165078
Примечания
: Cited References: 65. - This work was partly supported by the Ministry of Education and Science of the Russian Federation (grant FSUS-2020-0036), state assignment of IGM SB RAS (preliminary crystal charge composition analysis), Russian Science Foundation (grants #19-12-00085-P, crystal growth, and 21-19-00046, conceptualization), National Scientific Foundations of China (Grants 51702330, 11974360 and 51872297), the Young Elite Scientist Sponsorship Program by CAST (YESS), and the CAS Project for Young Scientists in Basic Research (Grants YSBR-024) and the Government of the Russian Federation (075-15-2022-1132). The XPS measurements were carried out at the Surface Analysis Laboratory of the University of New South Wales, Sydney, Australia
Аннотация:
Optical quality cm-sized LiInSe2 crystals were grown using the Bridgman–Stockbarger method, starting from pure element reagents, under the conditions of a low temperature gradient of 5–6 degrees/cm and a slight melt overheating. The phase purity of the grown crystal was verified by the powder XRD analysis. The thermophysical characteristics of LiInSe2 were determined by the XRD measurements in the temperature range of 303–703 K and strong anisotropy of the thermal expansion coefficients was established. The following values of thermal expansion coefficients were determined in LiInSe2: αa = 8.1 (1), αb = 16.1 (2) and αc = 5.64 (6) MK−1. The electronic structure of LiInSe2 was measured by X-ray photoelectron spectroscopy. The band structure of LiInSe2 was calculated by ab initio methods.
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5.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Slobodchikov A. A., Nekrasov I. A., Pavlov N. S., Korshunov M. M.
Заглавие
: Article simplicity out of complexity: Band structure for w20o58 superconductor
Место публикации
: Nanomaterials. - 2021. - Vol. 11, Is. 1. - Ст.97. - P.1-10. - ISSN 20794991 (ISSN),
DOI
10.3390/nano11010097
Примечания
: Cited References: 31. - This work was supported in part by RFBR grants No. 18-02-00281, 20-02-00011 (IAN, NSP, AAS), by RFBR and Government of Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science to the Research Projects “Electronic correlation effects and multiorbital physics in iron-based materials and cuprates” grant No. 19-42-240007 (MMK), and by the Program of Ministry of Education and Science of the Russian Federation No. 2020-1902-01-239. NSP work was also supported in part by the President of Russia grant for young scientists No. MK-1683.2019.2
Аннотация:
The band structure, density of states, and the Fermi surface of a recently discovered superconductor, oxygen-deficient tungsten oxide WO2.9 that is equivalent to W20O58, is studied within the density functional theory (
DFT
) in the generalized gradient approximation (GGA). Here we show that despite the extremely complicated structure containing 78 atoms in the unit cell, the low-energy band structure is quite feasible. Fermi level is crossed by no more than 10 bands per one spin projection (and even 9 bands per pseudospin projection when the spin-orbit coupling is considered) originating from the t2g 5d-orbitals of tungsten atoms forming zigzag chains. These bands become occupied because of the specific zigzag octahedra distortions. To demonstrate the role of distortions, we compare band structures of W20O58 with the real crystal structure and with the idealized one. We also propose a basis for a minimal low-energy tight-binding model for W20O58.
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6.
Вид документа
: Статья из сборника (однотомник)
Шифр издания
:
Автор(ы)
: Ivanova D., Fedorova N., Kozak V., Shubin A., Tomilin F. N.
Заглавие
: Atomic and electronic structure of MAX-phase Cr2AlC studied by
DFT
calculations
Коллективы
: International workshop on functional MAX-materials, Kirensky Institute of Physics, Siberian Federal Univercity
Место публикации
: 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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7.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Avramov P. V., Minami S., Morokuma K., Irle S., Chernozatonskii L.A.
Заглавие
: Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires
Место публикации
: J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P.14692-14696. - SEP 9. - ISSN 1932-7447,
DOI
10.1021/jp1016399
Примечания
: Cited Reference Count: 36. - 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 Technology Agency (JST) and a collaborative RFBR-JSPS grant No. 09-02-92107-Phi. 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. L.Ch. acknowledges support by the Presidium of Russian Academy of Sciences (Program No. 27).Финансирующая организация: CREST (Core Research for Evolutional Science and Technology); Japan Science and Technology Agency (JST); RFBR-JSPS [09-02-92107]; Special Coordination Funds for Promoting Science and Technology (SCF); Presidium of Russian Academy of Sciences [27]
Предметные рубрики:
DENSITY-FUNCTIONAL METHODS
GROWTH
EXCHANGE
NANOHELICES
NANOSPRINGS
Ключевые слова
(''Своб.индексиров.''): ab initio--atomic structure--chiral complexes--consecutive shifts--
dft
method--energetic stability--homo-lumo gaps--metastable structures--potential barriers--si atoms--silicon nanowires--unit cell parameters--atoms--chirality--electronic structure--enantiomers--metastable phases--nanowires--stereochemistry--wire--crystal atomic structure
Аннотация:
Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six (I 10) oriented crystalline fragments were studied using the ab initio
DFT
method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4 degrees and 3.3 degrees for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4,5 (kcal/mol)/Si atom potential barrier for reversible chiral achiral transformation.
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8.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Begunovich L. V., Korshunov M. M.
Заглавие
: Band structure of organic-ion-intercalated (EMIM)xFeSe superconductor
Место публикации
: Materials. - 2022. - Vol. 15, Is. 5. - Ст.1856. - ISSN 19961944 (ISSN),
DOI
10.3390/ma15051856
Примечания
: Cited References: 62. - This work was supported in part by Russian Science Foundation (Project 19-73-10015)
Аннотация:
The band structure and the Fermi surface of the recently discovered superconductor (EMIM)xFeSe are studied within the density functional theory in the generalized gradient approximation. We show that the bands near the Fermi level are formed primarily by Fe-d orbitals. Although there is no direct contribution of EMIM orbitals to the near-Fermi level states, the presence of organic cations leads to a shift of the chemical potential. It results in the appearance of small electron pockets in the quasi-two-dimensional Fermi surface of (EMIM)xFeSe.
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9.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Begunovich L. V., Korshunov M. M., Ovchinnikov S. G.
Заглавие
: Magnetic collapse in Fe3Se4 under high pressure
Место публикации
: Materials. - 2022. - Vol. 15, Is. 13. - Ст.4583. - ISSN 19961944 (ISSN),
DOI
10.3390/ma15134583
Примечания
: Cited References: 27. - L.V.B. and S.G.O. acknowledge the support of the Russian Science Foundation (Project 18-12-00022Π). We acknowledge the useful discussions with M.A. Vysotin. L.V.B. would like to thank the Information Technology Center, Novosibirsk State University, for providing access to their supercomputer facilities
Аннотация:
Electronic structure and magnetic properties of Fe3Se4 are calculated using the density functional approach. Due to the metallic properties, magnetic moments of the iron atoms in two nonequivalent positions in the unit cell are different from ionic values for Fe3+ and Fe2+ and are equal to M1=2.071μB and M2=−2.042μB, making the system ferrimagnetic. The total magnetic moment for the unit cell is 2.135μB. Under isotropic compression, the total magnetic moment decreases non-monotonically and correlates with the non-monotonic dependence of the density of states at the Fermi level N(EF). For 7% compression, the magnetic order changes from the ferrimagnetic to the ferromagnetic. At 14% compression, the magnetic order disappears and the total magnetic moment becomes zero, leaving the system in a paramagnetic state. This compression corresponds to the pressure of 114 GPa. The magnetic ordering changes faster upon application of an isotropic external pressure due to the sizeable anisotropy of the chemical bondings in Fe3Se4. The ferrimagnetic and paramagnetic states occur under pressures of 5.0 and 8.0 GPa, respectively. The system remains in the metallic state for all values of compression.
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10.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Kuzubov A. A., Kovaleva E. A., Avramov P. V., Kholtobina A. S., Mikhaleva N. S., Kuklin A. V.
Заглавие
: Buckminsterfullerene's movability on the Fe(001) surface
Место публикации
: J. Magn. Magn. Mater.: Elsevier, 2016. - Vol. 410. - P.41-46. - ISSN 03048853 (ISSN),
DOI
10.1016/j.jmmm.2016.03.023
Примечания
: Cited References: 32. - This work was supported by the Russian Scientific Fund (Project no. 14-13-00139) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0011742). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers.
Предметные рубрики:
Initio molecular-dynamics
Total-energy calculations
Augmented-wave
Ключевые слова
(''Своб.индексиров.''): buckminsterfullerene--c60--fe(001)--spintronics--adsorption--relocation--
dft
Аннотация:
Organic-based spintronics is one of the most fast-developing fields in nanoelectronics. Buckminsterfullerene-based composites are widely investigated due to its unique properties and there is a number of studies concerned with its interfaces with various types of substrates. Ferromagnetic surfaces are of a particular interest for potential spintronics applications. Based on the data reported in literature, we suppose that there are more than one stable structure in C60/Fe(001) composite system. Here we investigate different possible adsorption sites of C60 molecule and reveal the possibility of their coexistence and its influence on the composite properties. © 2016 Elsevier B.V.
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11.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Kovaleva E. A., Kuzubov A. A., Avramov P. V., Kuklin A. V., Mikhaleva N. S., Krasnov P. O.
Заглавие
: Characterization of LSMO/C60 spinterface by first-principle calculations
Место публикации
: Org. Electron.: Phys. Mater. Appl.: Elsevier, 2016. - Vol. 37. - P.55-60. - ISSN 15661199 (ISSN),
DOI
10.1016/j.orgel.2016.06.021
Примечания
: Cited References: 40. - This work was supported by the Russian Scientific Fund (Project No. 14-13-00139). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers.
Предметные рубрики:
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
ORGANIC SPIN-VALVES
BASIS-SET
SEMICONDUCTORS
INJECTION
SPINTRONICS
TEMPERATURE
ALGORITHM
Ключевые слова
(''Своб.индексиров.''): c60--lsmo--spinterface--
dft
--magnetic ordering
Аннотация:
Spinterface between fullerene C60 and La0 7Sr0 3MnO3 (LSMO) was studied by means of density functional theory. Co-existence of many different configurations was shown, and probabilities of their appearance were estimated. Dependence of composite properties on configuration and temperature was also investigated. Key role of transition metal atoms in both binding between composite compartments and magnetic ordering in C60 molecule was discussed. The latter was suggested to be responsible for spin-polarized charge transport while overall magnetic moment of fullerene molecule is relatively small. © 2016 Elsevier B.V.
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12.
Вид документа
: Статья из сборника (однотомник)
Шифр издания
:
Автор(ы)
: Shubin A., Olshevskaya J., Kovaleva A., Tomilin F. N.
Заглавие
: Choice of the
DFT
functional for calculation electronic properties of (CrFe)SiC MAX phases
Коллективы
: International workshop on functional MAX-materials, Kirensky Institute of Physics, Siberian Federal Univercity
Место публикации
: International workshop on the properties of functional MAX-materials (2nd FunMax): book of abstracts/ org. com. M. Farle [et al.]. - 2021. - P.47
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13.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Novikova, Galina, V, Tsyplenkova, Darya, I, Kuzubov A. A., Kolenchukova, Oksana A., Samoilo, Alexander S., Vorobyev, Sergey A.
Заглавие
: Complex of Ca(II) with ceftriaxone: Synthesis, structure, spectral and antibacterial properties
Коллективы
: RFBR, Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science [20-43-240007]
Место публикации
: J. Sib. Fed. Univ. Chem. - 2021. - Vol. 14, Is. 3. - P.290-301. - ISSN 1998-2836,
DOI
10.17516/1998-2836-0238; Журн. СФУ. Химия. - ISSN 2313-6049(eISSN)
Примечания
: Cited References: 39. - The research was funded by RFBR, Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science, project number 20-43-240007
Предметные рубрики:
BASIS-SETS
ALGORITHM
1ST-ROW
CALCIUM
Аннотация:
The calcium complex of ceftriaxone was synthesized and characterized by elemental, atomic-emission analysis, TGA, IR spectroscopy and density functional theory calculations. The luminescence and antibacterial properties of the ceftriaxone disodium and calcium complex wcrc investigated. Ca(II) complex was obtained in a crystalline form, cell parameters of the compound were determined. Ceftriaxone was coordinated to the calcium ion by the oxygen of the triazine cycle in the 6th position, the nitrogen of the amine group of the thiazole ring, and the oxygens of the lactam carbonyl and carboxylate groups. The complex of Ca(II) with ceftriaxone was screened for antibacterial activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa, and the results were compared with the activity of ceftriaxone disodium salt.Кальциевый комплекс цефтриаксона был синтезирован и охарактеризован с помощью элементного, атомно-эмиссионного анализа, ТГА, ИК‑спектроскопии и расчетов теории функционала плотности. Исследованы люминесцентные и антибактериальные свойства динатриевой соли цефтриаксона и комплекса цефтриаксона с кальцием. Комплекс Ca(II) получен в кристаллическом виде, определены параметры кристаллической решетки соединения. Цефтриаксон координировался к иону кальция через атом кислорода триазинового цикла в 6-м положении, атом азота аминогруппы тиазольного кольца и атомами кислорода карбонильной и карбоксилатной групп. Комплекс Са(II) с цефтриаксоном обладает антибактериальной активностью против Staphylococcus aureus, Escherichia coli и Pseudomonas aeruginosa, полученные результаты сравнивали с активностью динатриевой соли цефтриаксона.
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14.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Smirnov, Mikhail, Roginskii, Evgenii, Savin, Aleksandr, Oreshonkov A. S., Pankin, Dmitrii
Заглавие
: Density-functional study of the Si/SiO2 interfaces in short-period superlattices: Vibrational states and Raman spectra
Колич.характеристики
:18 с
Место публикации
: Photonics. - 2023. - Vol. 10, Is. 8. - Ст.902. - ISSN 23046732 (eISSN),
DOI
10.3390/photonics10080902
Примечания
: Cited References: 61. - The study was supported by grants from the Russian Science Foundation (project No. 22-22-20021) and the Saint-Petersburg Science Center (project No. 32/2022), using the resources of the Computing Center and the Center for Optical and Laser Materials Research at the Research Park of St. Petersburg State UniversityThe study was performed using the resources of the Computing Center and the Center for Optical and Laser Materials Research at the Research Park of St. Petersburg State University. The authors thank Konstantin Smirnov for his valuable advice. The calculations were also performed in part using the facilities of the JSCC supercomputer center at RAS and the Konstantinov computational center at the Ioffe Institute
Аннотация:
Raman spectroscopy has proven its effectiveness as a highly informative and sensitive method for the nondestructive analysis of layered nanostructures and their interfaces. However, there is a lack of information concerning the characteristic phonon modes and their activity in Si/SiO2 nanostructures. In order to overcome this problem, the phonon states and Raman spectra of several Si/SiO2 superlattices (SL) with layer thicknesses varied within 0.5–2 nm are studied using
DFT
-based computer modeling. Two types of structures with different interfaces between crystalline silicon and SiO2 cristobalite were studied. A relationship between the phonon states of heterosystems and the phonon modes of the initial crystals was established. Estimates of the parameters of deformation potentials are obtained, with the help of which the shifts of phonon frequencies caused by elastic strains in the materials of the SL layers are interpreted. The dependence of intense Raman lines on the SL structure has been studied. Several ways have been proposed to use this information, both for identifying the type of interface and for estimating the structural parameters. The obtained information will be useful for the spectroscopic characterization of the silicon/oxide interfaces.
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15.
Вид документа
: Статья из сборника (однотомник)
Шифр издания
:
Автор(ы)
: Fedorov A. S., Kuzubov A. A., Kovaleva E. A., Popova M. I., Kholtobina A. S., Mikhaleva N. S., Visotin M. A.
Заглавие
:
DFT
investigation of electronic and optical magnetic properties of one dimensional transition metal halide structuresTmHaI3 : Invited
Коллективы
: Federal Research Center KSC SB RAS, Kirensky Institute of Physics, Siberian Federal Univercity, International Workshop on Actual Problems of Condensed Matter Physics
Место публикации
: Int. workshop on actual probl. of cond. matt. phys.: Program. Book of abstracts/ Fed. Res. Center KSC SB RAS, Kirensky Inst. of phys., Sib. Fed. Univ. - Krasnoyarsk, 2017. - P.20
Материалы совещания
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16.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Kuzubov A. A., Kovaleva E. A., Popova M. I., Kholtobina A. S., Mikhaleva N. S., Visotin M. A., Fedorov A. S.
Заглавие
:
DFT
investigation of electronic structures and magnetic properties of halides family MeHal3 (Me=Ti, Mo,Zr,Nb, Ru, Hal=Cl,Br,I) one dimensional structures
Коллективы
: Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium, Институт физики им. Л.В. Киренского Сибирского отделения РАН , Russian Science Foundation [16-13-00060]; Russian Foundation for Basic Research [RFBR 16-32-60003 mol_a_dk]
Место публикации
: J. Magn. Magn. Mater.: Elsevier Science, 2017. - Vol. 440: EURO-Asian Symposium on Trends in Magnetism (EASTMAG) (AUG 15-19, 2016, Siberian Fed Univ, Krasnoyarsk, RUSSIA). - P.93-96. - ISSN 0304-8853,
DOI
10.1016/j.jmmm.2016.12.054. - ISSN 1873-4766(eISSN)
Примечания
: Cited References:16. - This work was supported by the Russian Science Foundation, Project no. 16-13-00060. N.S.M. thanks the Russian Foundation for Basic Research, project RFBR 16-32-60003 mol_a_dk, for the financial support of ZrIINF3/INF, TiIINF3/INF and NbIINF3/INF electronic structure calculations
Предметные рубрики:
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE
Ключевые слова
(''Своб.индексиров.''): transition metal trihalides--magnetic properties--thermoelectric--conversion--density functional theory
Аннотация:
Using
DFT
GGA calculations, electronic structure and magnetic properties of wide family of transition metal trihalides (TMHal3) (Zr, Ti and Nb iodides, Mo, Ru, Ti and Zr bromides and Ti or Zr chlorides) are investigated. These structures consist of transition metal atoms chains surrounded by halides atoms. Chains are connected to each other by weak interactions. All TMHal3 compounds were found to be conductive along chain axis except of MoBr3 which is indirect gap semiconductor. It was shown that NbI3 and MoBr3 have large magnetic moments on metal atoms (1.17 and 1.81 µB, respectively) but other TMHal3 materials have small or zero magnetic moments. For all structures ferromagnetic and anti-ferromagnetic phases have almost the same energies. The causes of these properties are debated.
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17.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Fedorov A. S., Popov Z. I., Fedorov D. A., Eliseeva N. S., Serjantova M. V., Kuzubov A. A.
Заглавие
:
DFT
investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures
Место публикации
: Phys. Status Solidi B. - 2012. - Vol. 249, Is. 12. - P.2549-2552. - ISSN 0370-1972,
DOI
10.1002/pssb.201200105
Примечания
: Cited References: 32. - The work was supported by The Ministry of education and science of Russia, project 14.B37.21.0163. The authors express their gratitude to the Joint Supercomputer Center, Russian Academy of Sciences, Moscow and the supercomputer center of the Moscow State University (SKIF-MGU) for the possibility of using their computer clusters to perform all calculations.
Предметные рубрики:
WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
DEFECTS
STATE
MONOLAYER
POINTS
Ключевые слова
(''Своб.индексиров.''): boron nitride--carbon silicide--elastic properties--graphene--magnetic properties--vacancies
Аннотация:
Influence of ordered monovacancies on elastic properties of graphene is theoretically investigated by density functional theory (
DFT
) calculations. Inverse linear dependence of the graphene Young's modulus on the concentration of vacancies has been revealed and migration rate of the vacancies has been calculated as a function of applied strain. It is shown that the migration rate can be controlled by applying various strains or temperatures. The influence of ordered monovacancies on magnetic properties of graphene as well as graphene-like hexagonal carbon silicide (2D-SiC) and the boron nitride (h-BN) structures is investigated. It is established that the presence of vacancies in all systems yields the appearance of local magnetic moment. However, in 2D-SiC structure the magnetic moment occurs only in the case of a Si vacancy. Influence of the distance between vacancies on the ferromagnetic or anti-ferromagnetic ordering for all structures is established. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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18.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Yakimanskiy, Anton A., Kaskevich, Ksenia I., Chulkova, Tatiana G., Krasnopeeva, Elena L., Savilov, Serguei V., Voinova, Vera V., Neumolotov, Nikolay K., Zhdanov, Andrey P., Rogova, Anastasia V., Tomilin F. N., Zhizhin, Konstantin Yu., Yakimansky, Alexander V.
Заглавие
: Effect of complexation with closo-decaborate anion on photophysical properties of copolyfluorenes containing dicyanophenanthrene units in the main chain
Колич.характеристики
:11 с
Место публикации
: Micro. - 2023. - Vol. 3, Is. 4. - P.930-940. - ISSN 26738023 (eISSN),
DOI
10.3390/micro3040063
Примечания
: Cited References: 23. - This work was supported by the Russian Science Foundation, grant no. 23-43-00060
Аннотация:
The functionalization of copolyfluorenes containing dicyanophenanthrene units by closo-decaborate anion is described. Target copolyfluorenes were analyzed using SEM, UV-vis, luminescence, NMR, and Fourier-transform infrared (FTIR) spectroscopy. The effect of complexation with the closo-decaborate anion on the photophysical properties was studied both experimentally and theoretically. The PL data indicate an efficient charge transfer from fluorene to the dicyanophenanthrene units coordinated to the closo-decaborate. The coordination of closo-decaborate clusters to the nitrile groups of copolyfluorenes provides an important route to new materials for sensors and light-emitting devices while, at the same time, serving as a platform for further study of the nature of boron clusters.
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19.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Slobodchikov, Anatoly A., Nekrasov, Igor A., Begunovich L. V., Makarov I. A., Korshunov M. M., Ovchinnikov S. G.
Заглавие
: Electronic structure and minimal models for flat and corrugated CuO monolayers: An ab initio study
Место публикации
: Materials. - 2023. - Vol. 16, Is. 2. - Ст.658. - ISSN 1996-1944 (ISSN),
DOI
10.3390/ma16020658
Примечания
: Cited References: 24. - This research was in part funded by the Russian Science Foundation grant number 23-22-00372
Аннотация:
CuO atomic thin monolayer (mlCuO) was synthesized recently. Interest in the mlCuO is based on its close relation to CuO2 layers in typical high temperature cuprate superconductors. Here, we present the calculation of the band structure, the density of states and the Fermi surface of the flat mlCuO as well as the corrugated mlCuO within the density functional theory (
DFT
) in the generalized gradient approximation (GGA). In the flat mlCuO, the Cu-3dx2−y2 band crosses the Fermi level, while the Cu-3dxz,yz hybridized band is located just below it. The corrugation leads to a significant shift of the Cu-3dxz,yz hybridized band down in energy and a degeneracy lifting for the Cu-3dx2−y2 bands. Corrugated mlCuO is more energetically favorable than the flat one. In addition, we compared the electronic structure of the considered CuO monolayers with bulk CuO systems. We also investigated the influence of a crystal lattice strain (which might occur on some interfaces) on the electronic structure of both mlCuO and determined the critical strains of topological Lifshitz transitions. Finally, we proposed a number of different minimal models for the flat and the corrugated mlCuO using projections onto different Wannier functions basis sets and obtained the corresponding Hamiltonian matrix elements in a real space.
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20.
Вид документа
: Статья из журнала
Шифр издания
:
Автор(ы)
: Oreshonkov A. S., Azarapin N. O., Shestakov N. P., Adichtchev S. V.
Заглавие
: Experimental and
DFT
study of BaLaCuS3: Direct band gap semiconductor
Место публикации
: J. Phys. Chem. Solids. - 2021. - Vol. 148. - Ст.109670. - ISSN 00223697 (ISSN),
DOI
10.1016/j.jpcs.2020.109670
Примечания
: Cited References: 26. - The reported study was funded by RFBR , project numbers: 18-03-00750 , 18-05-00682 and 18-32-20011 . The authors would like to thank Alexey A. Lubin for his studies on SEM. The studies were carried out on the basis of a laboratory of electron and probe microscopy in REC ‘Nanotechnologies’. We are grateful to the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center « Krasnoyarsk Science Center SB RAS » for the provided Bruker Vertex 80v. The experimental part corresponding to Raman measurements was supported by the Ministry of Education and Science of the Russian Federation, grant no AAAA-A17-117052410033-9
Аннотация:
BaLaCuS3 powder was prepared by sulphidation method. The shape of powder particles is irregular and place in the range of 10–100 μm. The electronic, elastic and vibrational properties were evaluated with the use of
DFT
method. According to the electronic band structure calculation the BaLaCuS3 is a direct wide band gap semiconductor with Edg = 2.0 eV while the energy of indirect transition is equal to 2.2. eV and it indicates that the BaLaCuS3 is a promising material for efficient underwater solar cells. Calculated compressibility of BaLaCuS3 is found to be identical to germanium and zinc blende modification of zunc sulfide.
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