Библиотека института физики им. Л.В. Киренского СО РАН

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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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kemper A. F., Korshunov M. M., Devereaux T. P., Fry J. N., Cheng H. P., Hirschfeld P. J.
Заглавие : Anisotropic quasiparticle lifetimes in Fe-based superconductors
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2011. - Vol. 83, Is. 18. - Ст.184516. - ISSN 1098-0121, DOI 10.1103/PhysRevB.83.184516
Примечания : Cited References: 43. - We thank O. Dolgov, R. Hackl, D. Maslov, I. Mazin, B. Muschler, V. Mishra, and J. Schmalian for useful discussions. A. F. K. and T. P. D. thank the Walther MeiBner Institut for their hospitality. A. F. K., M. M. K., and P. J. H. acknowledge support from DOE Grant No. DE-FG02-05ER46236. M. M. K. acknowledges support from RFBR (Grant No. 09-02-00127), Presidium of RAS program "Quantum physics of condensed matter" N5.7, FCP Scientific and Research-and-Educational Personnel of Innovative Russia for 2009-2013 (GK P891), and President of Russia (Grant No. MK-1683.2010.2). A. F. K. and T. P. D. acknowledge support from DOE Grant No. DE-AC02-76SF00515. H.-P. C. and J.N.F. acknowledge DOE/BES Grant No. DE-FG02-02ER45995.
Предметные рубрики: ELECTRONIC RAMAN-SCATTERING
Аннотация: We study the dynamical quasiparticle scattering by spin and charge fluctuations in Fe-based pnictides within a five-orbital model with on-site interactions. The leading contribution to the scattering rate is calculated from the second-order diagrams with the polarization operator calculated in the random-phase approximation. We find one-particle scattering rates which are highly anisotropic on each Fermi surface sheet due to the momentum dependence of the spin susceptibility and the multiorbital composition of each Fermi pocket. This fact, combined with the anisotropy of the effective mass, produces disparity between electrons and holes in conductivity, the Hall coefficient, and the Raman initial slope, in qualitative agreement with experimental data.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Cao G. X., Korshunov M. M., Gao Y. Z., Le Tacon M., Singh D. J., Lin C. T.
Заглавие : Anomalous in-plane electronic scattering in charge ordered Na 0.41CoO 2•0.6H 2O
Место публикации : Phys. Rev. Lett.: American Physical Society, 2012. - Vol. 108, Is. 23. - Ст.236401. - ISSN 0031-9007, DOI 10.1103/PhysRevLett.108.236401
Примечания : Cited References: 41. - We thank H. Habermeier, D. Mandrus, B. C. Sales, I. Eremin, I. I. Mazin, and P. J. Hirschfeld for useful discussions. G. Cao acknowledges support from NSFC (No. 10804068, 10774097). M. M. K. acknowledges support from RFBR (Grant No. 09-02-00127), Presisium of RAS program "Quantum physics of condensed matter" N5.7, Integration Grant of SBRAS-UrBRAS N40, and Russian FCP (GK 16.740.12.0731), and The Dynasty Foundation and ICFPM. Work at ORNL was supported by the Department of Energy, BES, Materials Science and Engineering Division.
Предметные рубрики: SUPERCONDUCTIVITY
TRIPLET
FLUCTUATIONS
IONS
Аннотация: We report electronic transport measurements on high quality floating zone grown NaxCoO2 and Na0.41CoO2·0.6H2O single crystals. We find an in-plane electronic scattering minimum near 11 K and a clear charge ordering at approximately 50 K. The electronic and magnetic properties in hydrated and nonhydrated Na0.41CoO2 samples are similar at higher temperature, but evolve in markedly different ways below ∼50 K, where a strong ferromagnetic tendency is observed in the hydrated sample. Model calculations show the relationship of this tendency to the structure of the Fermi surface. The results, particularly the clear differences between the hydrated and nonhydrated material show a substantially enhanced ferromagnetic tendency upon hydration. Implications for superconductivity are discussed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korshunov M. M., Ovchinnikov S. G., Gavrichkov V. A., Nekrasov I. A., Pchelkina Z. V., Anisimov V. I.
Заглавие : Application of the new LDA plus GTB method for the band structure calculation of n-type cuprates
Разночтения заглавия :авие SCOPUS: Application of the new LDA+GTB method for the band structure calculation of n-type cuprates
Место публикации : Physica B: ELSEVIER SCIENCE BV, 2006. - Vol. 378-80: International Conference on Strongly Correlated Electron Systems (SECES 05) (JUL 26-30, 2005, Vienna, AUSTRIA). - P459-460. - ISSN 0921-4526, DOI 10.1016/j.physb.2006.01.340
Примечания : Cited References: 11
Предметные рубрики: SUPERCONDUCTIVITY
PARAMETERS
DENSITY
Ключевые слова (''Своб.индексиров.''): strongly correlated electron systems--superconductivity--n-type cuprates--n-type cuprates--strongly correlated electron systems--superconductivity--electronic structure--hamiltonians--mathematical models--oxide superconductors--perturbation techniques--intercluster hopping--n-type cuprates--strongly correlated electron systems--band structure
Аннотация: A novel hybrid scheme is proposed and applied for band structure calculations of undoped n-type cuprate Nd2CuO4. The ab initio LDA calculation is used to obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within this model is calculated by the generalized tight-binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster with perturbation treatment of the intercluster hopping and interactions. For Nd2CuO4, this scheme results in charge transfer insulator with value of the gap and band dispersion in agreement to the experimental data. (c) 2006 Elsevier B.V. All rights reserved.
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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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korshunov M. M., Nekrasov I. A., Pavlov N. S., Slobodchikov A. A.
Заглавие : Band structure of tungsten oxide W20O58 with ideal octahedra
Место публикации : JETP Letters. - 2021. - Vol. 113, Is. 1. - P.57-60. - ISSN 00213640 (ISSN), DOI 10.1134/S0021364021010057
Примечания : Cited References: 38. - This work was supported by the Russian Foundation for Basic Research, the Government of Krasnoyarsk Territory, and Krasnoyarsk Regional Fund of Science (project no. 19-42-240007 “Electronic Correlation Effects and Multiorbital Physics in Iron-Based Materials and Cuprates,” M.M.K.), by the Russian Foundation for Basic Research (project nos. 18-02-00281 and 20-02-00011, I.A.N., N.S.P., A.A.S.), and by the of the President of the Russian Federation for State Support of Young Scientists and Leading Scientific Schools (project no. MK-1683.2019.2, N.S.P. and A.A.S.)
Аннотация: The band structure, density of states, and the Fermi surface of a tungsten oxide WO2.9 with idealized crystal structure (ideal octahedra WO6 creating a “square lattice”) is obtained within the density functional theory in the generalized gradient approximation. Because of the oxygen vacancies ordering this system is equivalent to the compound W20O58 (Magneli phase), which has 78 atoms in unit cell. We show that 5d-orbitals of tungsten atoms located immediately around the voids in the zigzag chains of edge-sharing octahedra give the dominant contribution near the Fermi level. These particular tungsten atoms are responsible of low-energy properties of the system.
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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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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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chubukov A. V., Eremin I., Korshunov M. M.
Заглавие : Theory of Raman response of a superconductor with extended s-wave symmetry: Application to the iron pnictides
Коллективы : NSF [DMR 0604406]; Asian-Pacific Center for Theoretical Physics; Volkswagen Foundation [I/82203]; RMHE Program "Development of scientific potential" [N1 2.1.1/298.5]; RFBR [09-02-00127]
Разночтения заглавия :авие SCOPUS: Theory of Raman response of a superconductor with extended s -wave symmetry: Application to the iron pnictides
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2009. - Vol. 79, Is. 22. - Ст.220501. - ISSN 1098-0121, DOI 10.1103/PhysRevB.79.220501
Примечания : Cited References: 48. - We acknowledge useful conversations with G. Blumberg, W. Brenig, H.-Y. Choi, D. V. Efremov, A. Sacuto, M. Vavilov, and A. Vorontsov. A. V. C. acknowledges support from NSF (Contract No. NSF-DMR 0604406). I. E. acknowledges partial support from the Asian-Pacific Center for Theoretical Physics, the Volkswagen Foundation (Contract No. I/82203), and the RMHE Program "Development of scientific potential" (Contract No. N1 2.1.1/298.5). M. M. K. acknowledges support from RFBR (Grant No. 09-02-00127) and RAS program on "Low temperature quantum phenomena."
Предметные рубрики: LAYERED SUPERCONDUCTOR
SCATTERING
BA0.6K0.4FE2AS2
Аннотация: We argue that Raman study of Fe-pnictides is a way to unambiguously distinguish between various superconducting gaps proposed for these materials. We show that A(1g) Raman intensity develops a true resonance peak below 2 Delta if the pairing gap has A(1g) symmetry in the folded Brillouin zone (Delta(k=0)=Delta, Delta(pi, pi)=-Delta). No such peak develops for a pure s-wave gap, a d-wave gap, and an extended s-wave gap with Delta(k) =Delta cosk(x)/2cosk(y)/2. We show that the peak remains quite strong for the values of interpocket impurity scattering used to fit NMR data.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Klauss H. H., Luetkens H., Klingeler R., Hess C., Litterst F. J., Kraken M., Korshunov M. M., Eremin I., Drechsler S. L., Khasanov R., Amato A., Hamann-Borrero J. E., Leps N., Kondrat A., Behr G., Werner J., Buchner B.
Заглавие : Commensurate spin density wave in LaFeAsO: A local probe study
Место публикации : Phys. Rev. Lett.: AMER PHYSICAL SOC, 2008. - Vol. 101, Is. 7. - Ст.77005. - ISSN 0031-9007, DOI 10.1103/PhysRevLett.101.077005
Примечания : Cited References: 28
Предметные рубрики: LAYERED QUATERNARY COMPOUND
SUPERCONDUCTIVITY
Ключевые слова (''Своб.индексиров.''): arsenic compounds--chlorine compounds--ferromagnetism--magnetic materials--magnetic properties--magnetization--magnets--molybdenum--phase transitions--spin density waves--commensurate spin density wave--external fields--magnetic orders--muon spin relaxations--order parameter--ordered moments--probe measurements--ssbauer spectroscopy--structural phase transition--sublattice magnetizations--temperature dependences--spin dynamics
Аннотация: We present a detailed study on the magnetic order in the undoped mother compound LaFeAsO of the recently discovered Fe-based superconductor LaFeAsO(1-x)F(x). In particular, we present local probe measurements of the magnetic properties of LaFeAsO by means of (57)Fe Mossbauer spectroscopy and muon-spin relaxation in zero external field along with magnetization and resistivity studies. These experiments prove a commensurate static magnetic order with a strongly reduced ordered moment of 0.25(5)mu(B) at the iron site below T(N)=138 K, well separated from a structural phase transition at T(S)=156 K. The temperature dependence of the sublattice magnetization is determined and compared to theory. Using a four-band spin density wave model both, the size of the order parameter and the quick saturation below T(N) are reproduced.
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