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Trimeron ordering, bandgap, and polaron hopping in magnetite
Physical Review B: Condensed Matter and Materials Physics. 2025. Vol. 111. No. 11. Article 115130.
Fominykh N., Stegailov V.
In this work, we apply the DFT+U approach for a detailed ab initio study of the refined structure of the low-temperature phase of magnetite [M. S. Senn et al., Nature (London) 481, 173 (2012)]. We compare the electronic properties of this structure and several alternatives with respect to the presence of trimeron ordering and the bandgap properties. The connection of the trimeron arrangement with site-selective doping of magnetite is discussed. Calculations of the polaron hopping energy allow us to make one step forward toward understanding the complex interplay of polaronic and bandgap contributions to electronic properties of the magnetite.
Publication based on the results of:
Dmitriev A., Kornilov V., Batienkov R., Lecture Notes in Civil Engineering 2026 Vol. 886 P. 249–255
Numerous studies have provided compelling evidence that the probability distribution of avalanche sizes follows a power law, and that 1/f noise is present in the stochastic dynamics of landslides. We present a theoretical explanation of these phenomena within the framework of self-organized criticality theory, proposing a discrete-time model in the form of a sandpile cellular ...
Added: October 13, 2026
Dmitriev A., Shulman I., Lebedev A., Studies in Computational Intelligence 2026 Vol. 1265 P. 266–273
A discrete-time model is presented for the self-organization of the X/Twitter social network to the edge of a phase transition, characterized by avalanche-like propagation of information in the network. The model is based on the analogy between the critical dynamics of the X social network and sandpile cellular automata with Manna rule on the Chung-Lu ...
Added: October 13, 2026
Arutyunov K., Kharitonov I. A., Petrosyants K. O., JETP Letters 2026 Vol. 124 No. 6 P. 1–16
Superconducting properties of metallic micro- and nanowires can be entirely different from those of bulk superconductors. Of particular interest is the nonequilibrium current-induced state of a quasi-one-dimensional superconducting channel. The most interesting phenomenon here is the stepped I–V characteristic, explained by a process known as phase slip center activation. If the origin of such step-like ...
Added: October 13, 2026
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Махлуф М., Ozhegov R., Elezov M. et al., Фотоника 2026 Vol. 20 No. 6 P. 414–423
This paper compares the ranging precision of direct time-of-flight (dToF) and non-line-of-sight (NLOS) LiDAR architectures, both using a superconducting nanowire single-photon detector (SNSPD). Both systems operate at 1550 nm with a 50 ps pulsed laser and time-correlated single-photon counting (TCSPC). The dToF configuration achieved approximately 100 µm precision at 10 m, while the NLOS configuration achieved 500 µm precision for ...
Added: October 12, 2026
Singapore: Springer, 2026.
This volume presents the Proceedings of the 34th IUPAP Conference on Computational Physics (CCP2023), held in Kobe, Japan on August 4–8, 2023. It offers a collection of peer-reviewed articles that highlight recent developments in computational and simulation research across various areas of physics. Key topics include the use of data science, quantum computing, and machine ...
Added: October 12, 2026
Goncharov A., Chibisov A., Advanced Theory and Simulations 2023 Vol. 12 No. 13 Article 2200816
Designing stable quantum computers with the ability to correct errors responsibly requires a detailed understanding of the physical processes that underlie these devices. In this study, detailed quantum mechanical simulations of the atomic structure, charge distribution of electron density, and distribution and orientation of magnetic and quantum states as a function of applied external pressure ...
Added: October 11, 2026
Chibisov A., Gnidenko A., Chibisova M. et al., FlatChem 2023 Vol. 41 Article 100533
Manufacturing precise quantum computers with small errors in quantum operations, long coherence times, and low power consumption is the most important challenge in modern nanoelectronics. To understand the operating modes of such calculators in detail, both the optimal arrangement of the qubit system within the structure and changes in its magnetic properties must be comprehensively ...
Added: October 11, 2026
Fominykh N., Stegailov V., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 Article 115132
The enigmatic puzzle of the Verwey transition in magnetite Fe3O4 has been unresolved for almost a century. We present an ab initio-based model of the polaron transport combining kinetic Monte Carlo and molecular dynamics calculations to directly describe the coupling of polarons with lattice vibrations. Contrary to the Ihle-Lorenz small-polaron model, we find no significant ...
Added: September 28, 2026
Emir S. Amirov, Liu D., Samatov M. et al., The Journal of Physical Chemistry Letters 2025 Vol. 16 No. 51 P. 13075–13082
Cs2AgBiBr6 is a promising lead-free double perovskite with excellent stability, but it suffers from a large bandgap for optoelectronic applications. Hydrogenation is reported not only to reduce the bandgap but also to prolong the carrier lifetime in Cs2AgBiBr6, improving device efficiencies significantly. In order to elucidate the mechanisms underlying these phenomena, we combine density functional theory ...
Added: December 20, 2025
Anandkumar M., Kesavan K. P., Sudarsan S. et al., Gels 2025 Vol. 11 No. 2 Article 117
Tailoring the bandgap of a material is necessary for improving its optical properties. Here, the optical bandgap of high-entropy oxide Ce0.2Gd0.2Sm0.2Y0.2Zr0.2O2-δ (HEO) nanoparticles was modified using Pr3+. Various concentrations of Pr3+ (x = 0, 0.01, 0.02, 0.05, 0.075, 0.1, 0.15) were incorporated into the host high-entropy oxide using a gel combustion synthesis. After the gel ...
Added: February 18, 2025
Li H., Zhou Z., Vasenko A. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 39 P. 10018–10025
The temperature and the coordination environment significantly affect polaron dynamics. Using goethite (FeOOH) as a model, our study examines polaron formation and recombination behavior under various conditions, including electron injection, photoexcitation, and heterovalent doping. Ab initio and nonadiabatic molecular dynamics (NAMD) simulations reveal that polaron formation in FeOOH is dependent on temperature via an adiabatic ...
Added: September 26, 2024
Kulikova M. V., Chudakova M. V., Kulikov A. et al., Russian Journal of Applied Chemistry 2021 Vol. 94 No. 1 P. 104–109
The use of commercial magnetite-type iron ore and of ferriferous quartzite type ore as catalysts for low-temperature Fischer–Tropsch synthesis is described. According to the results of chemical analysis, the ores mainly contained iron magnetite, carbon, and also baddeleyite (ZrO2 + HfO2) and hatchettolite (Ta2O5 + Nb2O5 + U3O8). The ore samples with the highest iron ...
Added: June 25, 2024
Фоминых Н. А., Stegailov V., Письма в Журнал экспериментальной и теоретической физики 2023 Т. 117 № 11-12 С. 857–862
The electronic structure of chromite (FeCr2O4 spinel) is described and the orbital ordering, band gap, and charge transfer are analyzed consistently in the framework of density functional theory taking into account strong electron correlations (DFT+U method). It is shown that the top of the chromite valence band in this model is formed by the ordered t2g orbitals of iron ...
Added: November 25, 2023
Iakovlev Z. A., Semina M. A., Glazov M. et al., Physical Review B: Condensed Matter and Materials Physics 2022 Vol. 105 No. 20 Article 205305
We develop a consistent theory of the interlayer exciton-polaron formed in atomically thin bilayers. Coulomb attraction between an electron and a hole situated in the different layers results in their flexural deformation and provides an efficient mechanism of the exciton coupling with flexural phonons. We study the effect of layers tension on the polaron binding ...
Added: November 8, 2022
Shutikova M. I., V. V. Stegailov, Journal of Physics: Condensed Matter 2022 Vol. 34 No. 47 Article 475701
The cubic phase of magnetite is stabilized above the Verwey transition temperature of about 120 K via a complex electron–phonon interaction that is still not very well understood. In this work using the DFT + U method we describe our attempt to calculate point defect formation energies for this cubic phase in the static approximation. The electronic structure ...
Added: October 27, 2022
Dudarev V., Kiselyova N. N., Temkin I. O., , in: Data Analytics and Management in Data Intensive Domains. Proceedings of the XX International Conference – DAMDID/RCDL’2018, October 9-12, 2018, Moscow.: M.: FRC CSC RAS, 2018. P. 260–263.
An Application Programming Interface (API) for information system on the inorganic substances bandgap, known as «Bandgap», was developed to improve the information service for specialists in the sphere of inorganic chemistry and materials science. The «Bandgap» is integrated with other information systems on inorganic substances and materials properties, which provides the search for a wide ...
Added: October 31, 2019
Kiselyova N. N., Dudarev V.A., Korzhuev M. A., Inorganic Materials: Applied Research 2016 Vol. 7 No. 1 P. 34–39
A database (DB) on the bandgap of inorganic substances available via the Internet (http://bg.imetdb.ru) was developed for the information service of specialists in the sphere of inorganic chemistry and materials science. The DB is integrated with other information systems on the properties of inorganic substances and materials, which provides the search of a wide range ...
Added: February 23, 2016