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Calculation of density of states of transition metals: From bulk sample to nanocluster
Review of Scientific Instruments. 2018. Vol. 89. Article 033907.
Красавин А. В.
A technique is presented of restoring the electronic density of states of the valence band from data of X-ray photoelectron spectroscopy (XPS). The originality of the technique consists in using a stochastic procedure to solve an integral equation relating the density of states and the experimental X-ray photoelectron spectra via the broadening function. To obtain the broadening function, only the XPS spectra of the core levels are needed. The results are presented for bulk sample of gold and tungsten and nanoclusters of tantalum; the possibility of using the results to determine the density of states of low-dimensional structures, including ensembles of metal nanoclusters, is demonstrated.
Карцев А. И., Nishant T., Saswata G. et al., Journal of Materials Chemistry C 2026 Article -
Overheating remains a critical limitation in high-performance electronic and computing systems,
necessitating the development of efficient thermal management fluids. In this work, a magnetically
responsive hybrid ferrofluid was developed by incorporating two-dimensional hexagonal boron nitride
(2D-hBN) nanosheets into a Mn–Zn–ferrite-based ferrofluid. The hybrid system retains magnetic
responsiveness while leveraging the high in-plane thermal conductivity and chemical stability of 2D-hBN
nanosheets. ...
Added: June 2, 2026
Карцев А. И., Fortuna A. S., 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., Карцев А. И. 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
Duran E. ., Pulgar A., Izquierdo R. et al., Physica Status Solidi (A) Applications and Materials 2026 Vol. 223 No. 7 Article e202500942
Ceramic superconductors exhibit remarkable properties, including zero electrical resistance and potent magnetic behavior, operating at temperatures as high as the boiling points of liquid nitrogen (77 K) and liquid hydrogen (20 K). These characteristics position them as key enablers for sustainable technologies spanning electric propulsion, lossless energy transmission, advanced medical imaging, and quantum computation. This review presents ...
Added: June 1, 2026
Borisov V., Danilov V., Электросвязь 2025 № 12 С. 73–84
Представлены результаты математического моделирования процесса полевой эмиссии из катода малых размеров – одного из основных физических процессов, обеспечивающих работы многих электронных устройств, в частности FED-дисплеев (устройства, работающие на принципе полевой эмиссии), кантилеверов и т.д. Дается краткий обзор текущих результатов в области исследования, обосновывается актуальность задачи, приводятся примеры наиболее вероятного использования результатов решения задачи. Обсуждаются физические ...
Added: May 29, 2026
Arutyunov K., JIANG1 Q., FANG J. et al., Science China Information Sciences 2026 Vol. 69 No. 6 P. 1–11
Resonators based on nanoelectromechanical systems (NEMS) using two-dimensional (2D) materials with high-quality factors and excellent electrical control are critical for tunable coherent phonon dynamics, resonant sensors and wireless communications. However, their performance is fundamentally limited by the lack of a unified framework governing energy dissipation mechanisms and their electrical tunability. Here, we synergistically modulate both ...
Added: May 28, 2026
Elesin L., Shilov A., Jana S. et al., Advanced Functional Materials 2026 P. 1–10
Thermoelectric materials, long explored for energy harvesting and thermal sensing, convert heat directly into electrical signals. Extending their application to the terahertz (THz) frequency range opens opportunities for low-noise, bias-free THz detection, yet conventional thermoelectrics lack the sensitivity required for practical devices. Thermoelectric coefficients can be strongly enhanced near van Hove singularities (VHS), though these ...
Added: May 28, 2026
Degtyarev A., Bakhurin S., Yudin N., DSPA 2026 P. 1–6
This paper investigates one possible solution to the problem of self-interference cancellation (SIC) arising in the design of in-band full-duplex (IBFD) communication systems. Self-interference cancellation is performed in the digital domain using multilayer nonlinear models adapted via gradient-based optimization. The presence of local minima and saddle points during the adaptation of multilayer models limits the ...
Added: May 26, 2026
Qian X., Deng Y., Lev N. Shchur et al., Physica A: Statistical Mechanics and its Applications 2026 Vol. 696 Article 131679
We perform a Monte Carlo analysis of the Ising model on many three-dimensional lattices. By means of finite-size scaling we obtain the critical points and determine the scaling dimensions. As expected, the critical exponents agree with the three-dimensional Ising universality class for all models. The irrelevant field, as revealed by the correction-to-scaling amplitudes, appears to ...
Added: May 24, 2026
Melentiev P. N., Калмыков А. С., Гритченко А. С. et al., Успехи физических наук 2024 Т. 194 № 11 С. 1130–1145
Представлен краткий обзор достигнутого уровня оптических методов детектирования единичных молекул в биомедицинских приложениях. Показано, что регистрация флуоресценции единичных молекул красителей, ковалентно связанных с антителами (биомолекулами), совместно с использованием современных методов нанофотоники может быть применена для решения различных задач в биологии и медицине: визуализации биомолекул, токсинов, вирусных частиц, определения ультранизких концентраций аналитов напрямую во взятой пробе, ...
Added: May 21, 2026
Antsiferov P.S., Stepanov L.V., Matiukhin N. D., Review of Scientific Instruments 2025 Vol. 96 No. 12 Article 123506
The article presents the discharge plasma based source of extreme ultraviolet (EUV) radiation. The discharge circuit has been driven by means of stripe line storage with working voltage 10.5 kV. The main feature of the proposed source is that plasma electrons acquire the energy, necessary for the production of multiply charged ions with ionization potentials ...
Added: May 20, 2026
Анциферов П. С., Степанов Л. В., Матюхин Н. Д., Оптика и спектроскопия 2026 Т. 134 № 2 С. 214–218
Сообщено о разработке системы регистрации спектров на ПЗС-линейке для уникального ВУФ спектрометра, построенного на основе сферической дифракционной решетки с радиусом 6.65 m. Была использована линейка HAMAMATSU S11156-2048-02, которая устанавливалась по касательной к окружности Роуланда с возможностью механического перемещения для сканирования спектра. Были получены спектрограммы в диапазоне длин волн 2130-2270 Angstrem. Описана методика сшивки регистрируемых спектральных ...
Added: May 20, 2026
Shipilov F., Barnyakov A., Ivanov A. et al., / Series Physics "arxiv.org". 2026.
A fast simulation of the detector response is a vital task in high-energy physics (HEP). Traditional Monte-Carlo methods form the backbone of modern particle physics simulation software but are computationally expensive. We present a machine-learning-based approach to fast simulation of the Focusing Aerogel Ring Imaging Cherenkov (FARICH) detector response. Given a particle track and momentum, ...
Added: May 19, 2026
Malinovsky A. M., S. V. Pilipenko, Mikhalchenko A. O. et al., Astronomy Reports 2026 Vol. 70 No. 1 P. 1–6
Radiation from rotational transitions of CO molecules in distant galaxies creates a chaotic background with an intensity reaching 1000 Jy/sr at a wavelength of approximately 1 mm. This background will pose a serious problem, when measuring spectral distortions of the cosmic microwave background, in particular, the mu-distortion, which presumably has an intensity of less than ...
Added: May 19, 2026
Kaveev A. K., Fedorov V. V., Pavlov A. V. et al., Journal of Materials Chemistry C 2026 Vol. 14 No. 7 P. 2697–2705
Bismuth nanostructures represent a promising material platform for semiconductor nanooptoelectronics and colorimetry owing to the multi-colored light reflection and quantum confinement. In this work, we study the photoluminescent properties of bismuth nanostructures grown using molecular beam epitaxy on the planar CaF2/Si(111) surface. We demonstrate the different surface morphologies of Bi, ranging from planar films obtained ...
Added: May 19, 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
Paul R., Das A., Sharma N. et al., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 728 Article 138830
Niobium-doped TiO2 (Nb-TiO2), demonstrates dual functionality as an efficient photocatalyst for dye degradation and a promising photoelectrocatalyst for water oxidation. Nb incorporation via a facile hydrothermal method was confirmed by XRD (Rietveld refinement), XPS, TEM, FT-IR, Raman, and BET analyses, indicating successful lattice doping and structural modification. Photocatalytic dye degradation experiments were conducted using a model ...
Added: May 16, 2026
Карцев А. И., Сафронов А. А., Радиотехника и электроника 2024 Т. 69 № 10 С. 989–995
The first-principle modeling of two different quasi-two-dimensional phases based on the volume phases Cr2Te3 and CrTe3 is carried out. Structural relaxation of the obtained 2D compounds and their volumetric prototypes was performed within the framework of the density functional method and the projection plane wave method. Magnetic anisotropy in various crystallographic planes of quasi-two-dimensional structures and corresponding ...
Added: March 17, 2026
Xu Z., Guo Z., Zhang P. et al., Journal of Materials Chemistry A 2025 Vol. 13 No. 41 P. 35284–35291
GeTe is a promising mid-temperature thermoelectric material that exhibits excellent thermoelectric performance. However, the rhombohedral-to-cubic phase transition occurring near 700 K causes a change in the coefficient of thermal expansion, leading to internal stresses in the device and affecting its working efficiency. In this work, we reported the alloying of Ge0.81Mn0.15Bi0.04Te with AgSbTe2 to further reduce ...
Added: March 16, 2026
Low-rank matrix and tensor approximations for compression of machine-learning interatomic potentials
Vorotnikov I., Romashov F., Rybin N. et al., Journal of Chemical Physics 2025 Vol. 163 No. 24 Article 244112
Machine-learning interatomic potentials (MLIPs) have become a mainstay in computationally guided materials science, surpassing traditional force fields due to their flexible functional form and superior accuracy in reproducing physical properties of materials. This flexibility is achieved through mathematically rigorous basis sets that describe interatomic interactions within a local atomic environment. The number of parameters in ...
Added: January 4, 2026
Tissen M., Kushchuk L., Bagzhanov D. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 2 P. 466–475
Recently, there has been a lot of interest in two-dimensional materials with intrinsic magnetism as potential platforms for the next generation of spintronic devices. Structural defects, that is, point atomic defects in the crystal structure, play a significant role in modulating the electronic and magnetic properties of two-dimensional materials. To gain a better understanding of ...
Added: January 2, 2026
Mehrabi-Kalajahi S., Vasigh S. A., Wu X. et al., The Journal of Physical Chemistry Letters 2025 Vol. 16 No. 46 P. 12113–12123
The solvent-free and aerobic oxidation of benzyl alcohol is an exceptionally efficient approach for synthesizing benzaldehyde; however, the conversion rates and selectivity are still insufficient as effective catalysts need to successfully activate both the O–H bond and the O2 molecules. In this study, various layered double hydroxides (LDHs) were successfully prepared and employed for the oxidation ...
Added: November 22, 2025
Chalykh O., Korogod D., Ivan S. Novikov et al., Journal of Chemical Physics 2025 Vol. 163 No. 13 Article 134112
In this study, we investigate the effect of incorporating explicit dispersion interactions in the functional form of machine learning interatomic potentials (MLIPs), particularly in the moment tensor potential and equivariant tensor network potential, for accurate modeling of liquid carbon tetrachloride, methane, and toluene. We demonstrate that the explicit incorporation of dispersion interactions via D2 and ...
Added: October 12, 2025