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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Atuchin A.A., Kesler V.G., Gavrilova T.A., Molokeev M. S., Aleksandrov K. S.
Заглавие : Chemical synthesis, crystal structure and electronic parameters of noncentrosymmetric K3WO3F3
Коллективы : International forum on strategic technologies
Место публикации : Proceedings of 4 International forum on strategic technologies (IFOST 2009). - Vol. 3. - С. 213-215
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Sorokin P. B., Chernozatonskii L. A., Yakobson B. I.
Заглавие : Theoretical study of atomic and electronic struc?ture of magnesium diboride single-wall nanotubes
Коллективы : International Winterschool on Electronic Properties of Novel Materials
Место публикации : 23rd International Winterschool on: Electronic Properties of Novel Materials: "Molecular nanostructures": Kirchberg/Tirol, Austria, 7 – 14 March 2009. - С. 155
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Parfenova E. V., Slyusarenko N. V., Kulagin S. V., Rogova A. V., Tomilin F. N., Slyusareva E. A.
Заглавие : Photophysical properties of luminophores based on 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzenesulfonic acid
Колич.характеристики :6 с
Место публикации : Bull. Russ. Acad. Sci.: Phys. - 2024. - Vol. 88, Is. 6. - P.940-945. - ISSN 10628738 (ISSN), DOI 10.1134/S1062873824706858. - ISSN 19349432 (eISSN)
Примечания : Cited References: 25. - The authors are grateful to OLBO Company for the presented samplesThe work was supported by the Priority 2030 Program, the project "Design of New Luminescent Materials for Multifunctional Purposes", and the Grant Council of the President of the Russian Federation (project no. MK-995.2022.1.2)
Аннотация: Water-soluble organic luminophores based on 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzenesulfonic acid were studied both experimentally and by density functional theory for the first time. Because of peculiarities in chemical structure, one of them has a large Stokes shift, which results from excited state intramolecular proton transfer.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krylova S. N., Xu W.-J., Rocha J., Kholkin A.
Заглавие : Structural, electronic, and optical properties of ferroelectric hybrid (Me2NH2)[NaFe(CN)5(NO)] crystal: Density functional theory simulation
Колич.характеристики :9 с
Место публикации : Mater. Today Commun. - 2024. - Vol. 40. - Ст.109623. - ISSN 23524928 (eISSN), DOI 10.1016/j.mtcomm.2024.109623
Примечания : Cited References: 50. - This work was developed within the scope of the project CICECOAveiro Institute of Materials, UIDB/50011/2020 (DOI 10.54499/UIDB/50011/2020), UIDP/50011/2020 (DOI 10.54499/UIDP/50011/2020) and LA/P/0006/2020 (DOI 10.54499/LA/P/0006/2020), financed by national funds through the FCT/MCTES (PIDDAC). W-JX, JR, and AK were supported by the Fundação para a Ciência e a Tecnologia (FCT) through the project ‘‘PhotoMultiFerro’’ (PTDC/CTM-CTM/4044). SK acknowledges the support by the state assignment of the Kirensky Institute of Physics FRC KSC SB RAS. We would like to express our gratitude to Prof. Pierre Cazade for the valuable insights and constructive discussions he has provided
Аннотация: Utilizing density functional theory (DFT), we embarked on a comprehensive investigation of the structural, electronic, and optical properties characteristic of the ferroelectric hybrid (Me2NH2)[NaFe(CN)5(NO)] crystal. The geometry of the crystal structure in the Pna21 phase was optimized. We simulated the electronic band structure within the first Brillouin zone. The calculated band gap for the indirect U-X transition is 2.401 eV, indicative of a wide band gap semiconductors. We also simulated the density of electronic states across the Brillouin zone. The simulation of the electronic structure revealed that the crystal comprises both ionic and covalent bonds. We accurately predicted various optical parameters including the dielectric function, conductivity, reflectivity, loss function, absorption, and refractive index. The reflectivity of the crystal does not exceed 21 percent. All calculated optical properties of the (Me2NH2)[NaFe(CN)5(NO)] crystal are anisotropic.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Platunov M. S., Fedorova N. A., Pyastolova Yu. V., Laptash N. M., Knyazev Yu. V., Tomilin F. N., Dubrovskiy A. A.
Заглавие : Unraveling dynamic Jahn-Teller effect and magnetism in FeTiF6×6H2O single crystal
Колич.характеристики :9 с
Место публикации : J. Alloys Compd. - 2024. - Vol. 999. - Ст.175104. - ISSN 09258388 (ISSN), DOI 10.1016/j.jallcom.2024.175104. - ISSN 18734669 (eISSN)
Примечания : Cited References: 51. - The authors thank the Joint Supercomputer Center (JSCC) of the Russian Academy of Sciences. The authors would like to express their sincere gratitude to the ID12 beamline staff their exceptional dedication and professionalism in performing the synchrotron experiment during the challenging circumstances of the COVID-pandemic. We are particularly grateful to the postdocs, scientists, and technicians who took part in the experiment, ensuring its successful completion. We also gratefully acknowledge the provision of beamtime (Proposal HC-4375) by the European Synchrotron Radiation Facility (ESRF). The access to this world-class facility was instrumental in obtaining the high-quality data that formed the basis of our research. We are deeply appreciative of the contributions of all involved, and we extend our heartfelt thanks to each and every one of them
Аннотация: Hydrated iron fluoridotitanate (FeTiF6 × 6 H2O) single crystals are fascinating magnetic materials with unique properties. To understand the underlying mechanisms, this study combines X-ray absorption near-edge structure (XANES) and X-ray magnetic circular dichroism (XMCD) techniques, complemented by density functional theory (DFT) calculations. Polarization-dependent X-ray absorption spectroscopy, encompassing XANES and XMCD, is a powerful technique for probing the local structures and magnetic properties of materials. It is element-selective, bulk-sensitive, and compatible with a wide range of experimental conditions. In this study, we used XANES and XMCD spectroscopies to investigate the local structures and magnetic properties of Fe and Ti in FeTiF6 × 6 H2O single crystals. XANES analysis revealed distinct local environments around Fe and Ti, providing insights into their coordination environments. Element-selective magnetization measurement at the Fe K-edge demonstrated that iron sites in the oxidation state Fe2+ have an unambiguous paramagnetic contribution to the magnetization along the b-axis. Notably, the absence of an XMCD signal at the Ti K-edge confirmed the absence of a magnetic moment in Ti atoms within the crystal. DFT calculations corroborate the experimental findings and provide insights into the electronic structure and magnetic interactions. The combined results provide a comprehensive understanding of the dynamic Jahn-Teller effect in FeTiF6 × 6 H2O single crystals, highlighting the significance of polarization-dependent X-ray absorption spectroscopy in unraveling the intricate magnetic behavior of such materials. This study contributes to the fundamental understanding of magnetism in these materials and paves the way for the development of novel magnetic materials with tailored properties.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernyshev V. A., Ruseikina A. V., Grigoriev M. V., Krylova S. N., Safin D. A.
Заглавие : First-principles calculations to investigate optical, phonon and electronic properties of quaternary sulfides SrRECuS3 (RE = La, Nd, Tm)
Колич.характеристики :7 с
Место публикации : Inorg. Chem. Commun. - 2024. - Vol. 165. - Ст.112449. - ISSN 13877003 (ISSN), DOI 10.1016/j.inoche.2024.112449. - ISSN 18790259 (eISSN)
Примечания : Cited References: 43. - This work was supported by The Ministry of Science and Higher Education of the Russian Federation (project No. FEUZ-2023-0017)
Аннотация: The structure and properties of three layered heterometallic quaternary sulfides SrLaCuS3, SrNdCuS3 and SrTmCuS3 were studied for the first time using first-principles calculations in the stoichiometric and nonstoichiometric approximations. The applied DFT-based computations were performed using a hybrid functional with the contribution of nonlocal exchange in the Hartree-Fock formalism. It was revealed that the nonstoichiometry of SrLaCuS3 and SrNdCuS3 must be considered for modeling phonon spectra, elastic properties and band gaps. The wavenumbers and types of the Raman and "silent" modes at the Г-point were determined. From the analysis of displacement vectors, the degree of participation of ions in each mode was determined. The elastic constants and elastic moduli of the reported sulfides were calculated.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Abulkhaev M. U., Molokeev M. S., Oreshonkov A. S., Aleksandrovsky A. S., Kertman A. V., Kamaev D. N., Trofimova O. V., Elyshev A. V., Andreev O. V.
Заглавие : Properties of GdSF and phase diagram of the GdF3 - Gd2S3 system
Место публикации : J. Solid State Chem. - 2023. - Vol. 322. - Ст.123991. - ISSN 00224596 (ISSN), DOI 10.1016/j.jssc.2023.123991. - ISSN 1095726X (eISSN)
Примечания : Cited References: 44. - The authors of the article are grateful to P.P. Fedorov for valuable critical comments on the manuscriptThis research was funded by the Tyumen Oblast Government, as a part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3)
Аннотация: The objectives of this study were to refine the phase diagram of the GdF3-Gd2S3 system and to calculate their liquidus, and to synthesize GdSF and to study their properties. The GdSF compound (ST PbFCl, P4/nmm, a (Å) 3.83006(17), c (Å) 6.8529(3), has an optical band gap for a direct interband transition of 2.56 eV and is characterized by a pronounced increase in the Kubelka-Munk function in the region of this transition. Direct optical bandgap of GdSF is measured to be equal to 2.77 eV. Two indirect bandgaps are detected to be 1.54 and 2.4 eV. Meta-GGA simulations of band structure predicting 1.481 eV direct bandgap of GdSF are in good agreement with these features of the experimental absorption spectrum. To explain this complicated case, we argue that formally direct optical transitions to highly dispersive subbands contribute not to direct but to indirect bandgaps measured by Tauc analysis. The GdSF compound melts incongruently with the formation of a melt and γ-Gd2S3 compound at t = 1280 ± 2°С, ΔН = 40.6 ± 2.8 kJ/mol, ΔS = 26.1 ± 1.8 J/mol∗K. The eutectic has a composition of 13 mol.% Gd2S3 (0.74 GdF3 + 0.26 GdSF), the melting characteristics of the eutectic are 1182 ± 2°С, ΔН = 36.2 ± 2.5 kJ/mol, ΔS = 24.9 ± 1.7 J/mol∗K. In the system GdF3 - Gd2S3 the balance equations for five phase transformations recorded by the DSC method were compiled. Convergence was achieved in the liquidus of the system constructed according to DSC data and calculated with the use of the Redlich-Kister equation.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorova, Natalja A., Kovaleva, Alena V., Olshevskaya Ju. S., Ivanova D. A., Kozak V. V., Shubin A. A., Tarasov A. S., Varnakov S. N., Ovchinnikov S. G., Moshkina E. M., Maximova O. A., Avramov P. V., Tomilin F. N.
Заглавие : Substitution effects in spin-polarized (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX phases
Место публикации : Magnetochemistry. - 2023. - Vol. 9, Is. 6. - Ст.147. - ISSN 23127481 (eISSN), DOI 10.3390/magnetochemistry9060147
Примечания : Cited References: 59. - This study was supported by the Russian Science Foundation, project no. 21-12-00226. P.V.A. acknowledges the support of the National Research Foundation of the Republic of Korea, grant no. NRF 2021R1A2C1010455
Аннотация: The use of spintronic devices with a tunable magnetic order on small scales is highly important for novel applications. The MAX phases containing transition metals and/or magnetic ion-substituted lattices attract a lot of attention. In this study, the magnetic and electronic properties of (Cr4-xFex)0.5AC (A = Ge, Si, Al) compounds were predicted and investigated within the density functional theory. It was established that single-substituted (Cr3Fe1)0.5AC (A = Ge, Si, Al) lattices are favorable in terms of energy. An analysis of the magnetic states of the MAX phases demonstrated that their spin order changes upon substitution of iron atoms for chromium ones. It was found that mostly the (Cr4-xFex)0.5GeC and (Cr4-xFex)0.5AlC lattices acquire a ferrimagnetic state in contrast to (Cr4-xFex)0.5SiC for which the ferromagnetic spin order dominates. It was pointed out that the atomic substitution could be an efficient way to tune the magnetic properties of proposed (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX phases.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuz'min V. I., Nikolaev S. V., Korshunov M. M., Ovchinnikov S. G.
Заглавие : One- and two-particle correlation functions in the cluster perturbation theory for cuprates
Место публикации : Materials. - 2023. - Vol. 16, Is. 13. - Ст.4640. - ISSN 19961944 (eISSN), DOI 10.3390/ma16134640
Примечания : Cited References: 63. - V.I.K. and S.V.N. acknowledge support from the Krasnoyarsk Regional Science Foundation and Russian Science Foundation, grant no. 22-22-20007We acknowledge useful discussions with E.I. Shneyder
Аннотация: The physics of high-Tc superconducting cuprates is obscured by the effect of strong electronic correlations. One way to overcome this problem is to seek an exact solution at least within a small cluster and expand it to the whole crystal. Such an approach is at the heart of cluster perturbation theory (CPT). Here, we developed CPT for the dynamic spin and charge susceptibilities (spin-CPT and charge-CPT), with the correlation effects explicitly taken into account by the exact diagonalization. We applied spin-CPT and charge-CPT to the effective two-band Hubbard model for the cuprates obtained from the three-band Emery model and calculated one- and two-particle correlation functions, namely, a spectral function and spin and charge susceptibilities. The doping dependence of the spin susceptibility was studied within spin-CPT and CPT-RPA, that is, the CPT generalization of the random phase approximation (RPA). In the underdoped region, both our methods resulted in the signatures of the upper branch of the spin excitation dispersion with the lowest excitation energy at the (π,π) wave vector and no presence of low-energy incommensurate excitations. In the high doping region, both methods produced a low energy response at four incommensurate wave vectors in qualitative agreement with the results of the inelastic neutron scattering experiments on overdoped cuprates.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Romanova O. B., Aplesnin S. S., Sitnikov M. N., Udod L. V., Zelenov F. V.
Заглавие : Phase transitions in a polycrystalline compound Ho0.1Mn0.9S
Колич.характеристики :6 с
Место публикации : Solid State Commun. - 2023. - Vol. 364. - Ст.115134. - ISSN 00381098 (ISSN), DOI 10.1016/j.ssc.2023.115134. - ISSN 18792766 (eISSN)
Примечания : Cited References: 35. - The investigation of microstructural properties of the samples was carried out using equipment's (SEM) the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center « Krasnoyarsk Science Center SB RAS». This work was supported by the Russian Science Foundation, the Government of the Krasnoyarsk Territory, and the Krasnoyarsk Science Foundation project no. 23-22-10016 «The colossal Nernst-Ettingshausen effect in manganese chalcogenides with rare earth substitution»
Аннотация: Sequence of structural transitions in the magnetically ordered region and a displacement-type structural transition at T = 220 K accompanied by the variation in the thermal expansion coefficient, ultrasound attenuation coefficient, g factor, and polarization current in the polycrystalline compound Ho0.1Mn0.9S was found. The electronic transitions above room temperature were established on the basis of the measurements of the conductivity, ultrasound attenuation maxima, and IR spectra.
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