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Поляроны и перенос заряда в хромите FeCr2O4 в рамках DFT+U
Письма в Журнал экспериментальной и теоретической физики. 2023. Т. 117. № 11-12. С. 857–862.
Фоминых Н. А., Stegailov V.
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 atoms located at tetrahedral sites, and the formation of hole polarons occurs involving just these orbitals. The nonadiabatic activation barrier determining the hole polaron transport is considered. The results of calculations of the band gap and activation energy are compared to the available experimental data.
Publication based on the results of:
Shilov A. L., Elesin L., Kravtsov M. et al., Nature Communications 2026 Vol. 17 No. 1 Article 9734
Identifying the microscopic processes limiting conductivity is essential for understanding correlated quantum materials. In twisted bilayer graphene, metallic resistivity follows ρ ~ Tα with widely varying α, fueling competing interpretations from phonon-limited transport and umklapp scattering to strange metallicity and heavy-fermion renormalization. Here, we use terahertz excitation to selectively heat electrons while keeping the lattice cold, separating ...
Added: September 20, 2026
Springer, 2026.
Two volumes of the SPECOM 2026 proceedings contain a collection of submitted papers presented at SPECOM 2026, which were thoroughly reviewed by members of the Program Committee and additional reviewers consisting of almost 80 experts in the conference topic areas. In total, 65 regular full papers out of 99 submissions made via the EasyChair electronic ...
Added: September 20, 2026
Aleksei Samarin, Alexander Savelev, Aleksei Toropov et al., Pattern Recognition and Image Analysis 2026 Vol. 36 No. 2 P. 323–334
In this paper, an improved approach for automatic wildlife detection in natural environments based on the integration of a neural network architecture with a two-stream attention mechanism and a novel preclassification step based on infrared data has been presented. The proposed method addresses one of the key challenges in environmental monitoring: the need for scalable ...
Added: September 19, 2026
Aleksei Samarin, Nazarenko A., Kotenko E. et al., Proceedings of the ACM on Management of Data, USA 2026 Vol. 4 No. 1 P. 1–28
Modern knowledge and large volumes of data are increasingly encoded within neural networks, making the task of simplifying their structures and reducing the number of parameters especially relevant, both to improve efficiency and to facilitate deployment in resource-constrained environments. This paper presents a novel approach to neural network compression that addresses redundancy at both the ...
Added: September 19, 2026
Aleksei Samarin, Alexander Savelev, Aleksei Toropov et al., Pattern Recognition and Image Analysis 2025 Vol. 35 No. 2 P. 148–158
This paper describes our research on creating classifiers for microbial images (micrococci microscopy images) obtained from pictures of unfixed microscopic scenes. In our work, we propose an AutoML approach based on the automatic generation and analysis of the feature space for constructing the most optimal descriptors of microorganism images for subsequent classification. This makes it ...
Added: September 19, 2026
Aleksei Samarin, Alexander Savelev, Aleksei Toropov et al., Pattern Recognition and Image Analysis 2026 Vol. 36 No. 2 P. 302–312
The lack of annotated microscopic datasets remains a major obstacle to training robust deep learning models for microbial classification. In this paper, a novel data augmentation pipeline that uses visual–linguistic large-scale models to generate synthetic microscopic images of six different bacterial and nonbacterial classes has been proposed. Synthetic samples have gradually been added to the ...
Added: September 19, 2026
Springer, Cham, 2026.
computer vision ...
Added: September 19, 2026
Springer, Cham, 2026.
Added: September 19, 2026
FRUCT Oy, 2024.
Added: September 19, 2026
FRUCT Oy, 2024.
Added: September 19, 2026
FRUCT Oy, 2025.
Added: September 19, 2026
FRUCT Oy, 2026.
Added: September 19, 2026
Aleksei Samarin, Nazarenko A., Kotenko E. et al., Machine Learning and Knowledge Extraction 2026 Vol. 8 No. 8 P. 1–26
This paper presents a novel method for pruning deep neural networks based on the concept of flow, derived from the continuous modeling of signal propagation across layers. We derive flow functions for fully connected, convolutional, and self-attention architectures, and we propose a new iterative pruning algorithm, Iterative Flow-Aware Pruning (IFAP), that leverages these measures to ...
Added: September 19, 2026
Myachin A. L., Procedia Computer Science 2026 Vol. 287 P. 193–200
We extend the static pattern analysis method to the temporal dimension by introducing a six-type trajectory taxonomy that classifies objects according to the frequency and structure of pattern switches over an observation window of T > 8 periods. For each object, a reference pattern is designated as the most frequently occupied group over the observation ...
Added: September 18, 2026
Копьев А., JETP Letters 2026 Vol. 123 No. 5 P. 310–316
The incompressible three-dimensional Euler equations develop very thin pancake-like regions of exponen tially increasing vorticity. The characteristic thickness of such regions decreases exponentially with time, while the other two dimensions do not change considerably, making the flow near each pancake strongly anisotropic. The pancakes emerge in increasing number with time, which may enhance the anisotropy ...
Added: September 18, 2026
Громов Р. С., Нестеров Р.А., Proceedings of the Institute for System Programming of the RAS 2026 Vol. 38 No. 4 P. 23–44
This paper explores the performance criteria of the newest algorithm for solving the problem of finding shortest paths on a graph from a given vertex – Bounded Multi-Source Shortest Path Algorithm
(BM-SSP). The algorithm was published in 2025 and, as its creators claim, it is asymptotically superior to Dijkstra’s deterministic algorithm. However, in the publication devoted ...
Added: September 18, 2026
Захаров А. В., Düven H., Capar M. I., Physics Letters A 2026 No. 576 Article 131388
Molecular dynamics simulations were carried out to study the structural properties of nematic pentyl
cyanobiphenyl (5CB) and pentyloxy cyanobiphenyl (5OCB) liquid crystals (LCs) doped with gold nanoparti
cles (GNPs) of different numbers, shapes and sizes. The spherical GNPs of two different radii and rod-like have
been doped in 5CB and 5OCB cyanobiphenyl liquid crystals. In order to describe ...
Added: September 17, 2026
Кузнецов М. Е., Полякова М., Лукьянович В. et al., ФАНУ "Востокгосплан", 2026.
Обзор международных практик развития робототехники и искусственного интеллекта и оценка возможностей их применения в условиях России, в первую очередь для Дальнего Востока и Арктической зоны РФ ...
Added: September 16, 2026
Son A. G., Gushina V. A., Teplyakov E. A. et al., Physical Chemistry Chemical Physics 2026 Vol. 28 No. 33 P. 20162–20176
We report tunable structural and optical properties of Cs‑Pb‑Br nanomaterials, including the classic CsPbBr3 perovskite, and perovskite-inspired CsPb2Br5 and Cs4PbBr6 compounds. By systematically varying precursor composition, reaction conditions, and external stimuli, such as moisture and solvents, we achieve controlled formation and reversible phase transitions among these structures. Optical spectroscopy, combined with density functional theory, reveals ...
Added: July 31, 2026
Schneider M., Zaripov D., Dokin R. et al., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414
Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constraints or by machine learning. In this work, we show how both of these approaches can be fused to build both ...
Added: June 26, 2026
Fortuna A. S., A.I. Kartsev, Gorshenkov M. V. et al., Journal of Alloys and Compounds 2026 Vol. 1070 Article 188711
The τ-phase in Mn-Al-Ga alloys is a promising candidate for rare-earth-free permanent magnets. This study re-veals that the τ(γ₂)-phase in rapidly quenched Mn55Al36Ga9 ribbons contains a high density of dislocations, which
form antiphase boundaries (APBs). Using transmission electron microscopy and density functional theory, we
demonstrate that Mn atoms at these APBs couple antiferromagnetically. This antiferromagnetic interaction is
identified ...
Added: June 2, 2026
Wary R. R., Mahato B., Sharma N. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 5099–5107
Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed ...
Added: June 2, 2026
Dikhtievskaya K., Argunov E., Alexey I. Kartsev et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 4999–5004
In this study we revealed the effect of scandium doping on the electronic and superconducting properties of the MgB2 compound. Calculations demonstrate that Sc substitutes for Mg atoms, acting as an electron donor. Mg substitution diminishes the density of states in the σ-band and attenuates the electron–phonon coupling, thereby elucidating the reduction in critical temperature. Simultaneously, ...
Added: June 2, 2026
T.V. Pavlova, Shevlyuga V. M., Applied Surface Science 2026 Vol. 736 Article 166813
The objective of miniaturizing doped areas in silicon, with the ultimate goal of achieving atomic-precision doping, requires a fundamental understanding of the dopant incorporation process at the atomic level. We present a combined scanning tunneling microscopy (STM) and density functional theory (DFT) investigation of single phosphorus atom incorporation into the Si(100) surface. Phosphorus was supplied ...
Added: May 19, 2026