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Pseudopotential for electronic structure calculations of uranium compounds
Lobachevskii Journal of Mathematics. 2017. Vol. 38. No. 5. P. 974-977.
The density functional theory (DFT) is a research tool of the highest importance for electronic structure calculations. It is often the only affordable method for ab initio calculations of complex materials. The pseudopotential approach allows reducing the total number of electrons in the model that speeds up calculations. However, there is a lack of pseudopotentials for heavy elements suitable for condensed matter DFT models. In this work, we present a pseudopotential for uranium developed in the Goedecker–Teter–Hutter form. Its accuracy is illustrated using several molecular and solid-state calculations.
Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”
Gerasimov I., Losev T., Evgeny Yu. Epifanov et al., Science 2022 Vol. 377 No. 6606 Article eabq3385
Kirkpatrick et al. (Reports, 9 December 2021, p. 1385) trained a neural network–based DFT functional, DM21, on fractional-charge (FC) and fractional-spin (FS) systems, and they claim that it has outstanding accuracy for chemical systems exhibiting strong correlation. Here, we show that the ability of DM21 to generalize the behavior of such systems does not follow ...
Added: September 25, 2022
S.L. Kovalenko, T.V. Pavlova, B.V. Andryushechkin et al., Physics of Wave Phenomena 2020 Vol. 28 No. 3 P. 293-298
Nickel-doped graphene has been synthesized from propylene on the Ni(111) surface and studied using scanning tunneling microscopy (STM) and density functional theory (DFT). It is established that nickel centers are formed during graphene synthesis on the Ni(111) surface by both chemical vapor deposition (CVD) and temperature-programmed growth (TPG); apparently, they are always present in graphene ...
Added: December 7, 2020
Orekhov N. D., Ostroumova G., Stegailov V., Carbon 2020 Vol. 170 P. 606-620
Molecular dynamics with reactive interatomic potentials is the only computationally feasible approach for modeling at the atomistic level the formation of carbon nanoparticles from gas state. Such models require thousands of atoms and millions of time steps that is beyond the current capabilities of first principles electronic structure calculations. A continuously growing variety of available ...
Added: October 31, 2020
Komarov N. S., B. V. Andryushechkin, T. V. Pavlova, Surface Science 2016 Vol. 651 P. 112-119
Iodine adsorption on the Ni(111) surface has been studied in ultra-high vacuum conditions with scanning tunneling microscopy (STM), Auger electron spectroscopy (AES), low-energy electron diffraction (LEED) and density functional theory (DFT) calculations. At the first stage of adsorption, iodine was found to form a simple commensurate v3×v3R30∘ structure at the coverage of 0.33 ML. According ...
Added: February 26, 2018
Norman G., Saitov I., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2016 Vol. 94 No. 043202 P. 043202-1-043202-8
We provide theoretical analysis of the reflectance of shock-compressed plasmas and warm dense matter for normal incidence of laser radiation as well as for the dependence of s- and p-polarized reflectivity on the incidence angle. The self-consistent approach for the calculation of the optical and electronic properties of warm dense matter and nonideal plasmas developed ...
Added: March 30, 2017
Norman G., Saitov I., Sartan R., Doklady Physics 2018 Vol. 63 No. 8 P. 313-316
Warm dense hydrogen is investigated by the ab initio molecular dynamics method near the fluid–
fluid phase transition. The metastable states are calculated along isotherms of 700 and 1000 K. The obtained
pressure ranges of metastable states are 0.47 and 0.32 Mbar, respectively. Their existence indicates that this
transition is a first-order phase transition. ...
Added: November 2, 2018
T.V. Pavlova, S.L. Kovalenko, K.N. Eltsov, Journal of Physical Chemistry C 2020 Vol. 124 No. 15 P. 8218-8224
The structures formed by propylene adsorption on Ni(111) at room temperature are determined by a combination of scanning tunneling microscopy and density functional theory. As a result of the interaction with the Ni(111) surface, propylene molecules are dehydrogenated and coupled into linear hydrocarbon chains. The length of the chains varies from 8 to 60 Å, ...
Added: December 7, 2020
Merkulov O. V., Shamsutov I. V., Ryzhkov M. A. et al., Journal of Alloys and Compounds 2023
Crystal structure and thermoelectric characteristics of the donor-doped CaMnO3–δ are
significantly affected by doping elements and by oxygen exchange with ambient air occurring at
temperatures above 700 K. To investigate the role of dopants and oxygen nonstoichiometry in
thermoelectric phenomena, polycrystalline Ca0.95Bi0.025Y0.025MnO3–δ was synthesized and the
obtained temperature dependences of thermal and electronic parameters were studied by DFT
calculation method. ...
Added: March 29, 2023
T.V. Pavlova, B. V. Andryushechkin, G.M. Zhidomirov, Journal of Physical Chemistry C 2016 Vol. 120 No. 5 P. 2829-2836
First-principle density-functional calculations have been applied to study the interaction of molecular chlorine with the (111) plane of copper. Using transition-state search method, we considered the elementary processes (Cl2 dissociation, adsorption, diffusion, association, and desorption) on the chlorinated Cu(111) surface. A systematic study of possible desorption pathways has been carried out for different species (Cl, Cl2, ...
Added: February 26, 2018
Ружицкая Д. Д., САМОЙЛЕНКО А. А., Иванов А. Д. et al., Optoelectronics, Instrumentation and Data Processing 2017 Vol. 54 No. 1 P. 1-8
This paper presents an algorithm for processing the transmission spectra of whisperinggallery optical microcavities for use as a nanoparticle detector. The algorithm is based on the broadening of the microcavity resonance curve during precipitation of nanoparticles on the microcavity surface. Experimental results on the detection of particles are compared with Langmuir adsorption theory. The contribution ...
Added: May 25, 2018
М. : National Instruments Russia, 2017
Содержание сборника составляют доклады с результатами оригинальных исследований и технических решений, ранее не публиковавшиеся. Мы надеемся, что предлагаемый сборник окажется полезным для специалистов, работающих в различных областях науки и техники, для широкого круга преподавателей, аспирантов и студентов ВУЗов, а также для преподавателей средних школ и технических колледжей. ...
Added: May 10, 2017
Загорский Д. Л., Долуденко И. М., Каневский В. М. et al., Известия РАН. Серия физическая 2021 Т. 85 № 8 С. 1088-1094
FeCo and FeNi alloyed nanowires (NW) were obtained by the matrix synthesis method: the effect of the
growth voltage and the effect of using a reference electrode were studied. It is shown that the composition of
FeNi nanowires strongly depends on the growth potential (with its increase, the bcc structure is changing into
fcc), and it is also ...
Added: November 12, 2021
Aaij R., Abdelmotteleb A. S., Abellan Beteta C. et al., The European Physical Journal C - Particles and Fields 2023 Vol. 83 Article 543
https://link.springer.com/article/10.1140/epjc/s10052-023-11673-x#Abs1 ...
Added: December 4, 2023
Katushkina O. A., Quemerais E., Izmodenov V.V. et al., JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS 2017 Vol. 122 No. 11 P. 10921-10937
In this work, we present for the first time the Lyman α intensities measured by Voyager 1/UVS in 2003–2014 (at 90–130 AU from the Sun). During this period Voyager 1 measured the Lyman α emission in the outer heliosphere at an almost fixed direction close to the upwind (i.e.“ toward the interstellar flow). The data show an unexpected behavior in 2003–2009: the ...
Added: January 26, 2018
Panina I., Balandin S., Tsarev A. et al., International Journal of Molecular Sciences 2023 Vol. 24 No. 2 P. 1
To date, a number of lantibiotics have been shown to use lipid II — a highly conserved peptidoglycan precursor in the cytoplasmic membrane of bacteria — as their molecular target. The α-component (Lchα) of the two-component lantibiotic lichenicidin (Lchα), previously isolated from the Bacillus licheniformis VK21 strain, seems to contain two putative lipid II binding ...
Added: February 21, 2023
Alfimov M., Litvinov A., Journal of High Energy Physics 2022 No. 01 Article 43
We study regularization scheme dependence of beta-function for sigma models with two-dimensional target space. Working within four-loop approximation, we conjecture the scheme in which the beta-function retains only two tensor structures up to certain terms containing zeta_3. Using this scheme, we provide explicit solutions to RG flow equation corresponding to Yang-Baxter- and lambda-deformed SU(2)/U(1) sigma ...
Added: February 1, 2022
M. : Faculty of Physics, MSU, 2017
The Low Temperature Physics Conference is an international event held every three years, under the auspices of the IUPAP through its Commission C5 on Low Temperature Physics. The aim of these conferences is to exchange information and views among the members of the international scientific community in the general field of Low Temperature Physics. It ...
Added: October 1, 2017
Aaij R., Abdelmotteleb A. S., Abellán Beteta C. et al., Physical Review Letters 2022 Vol. 129 No. 9 Article 091801
The first study of the angular distribution of μþμ− pairs produced in the forward rapidity region via the Drell-Yan reaction pp → γ=Z þ X → lþl− þ X is presented, using data collected with the LHCb detector at a center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 5.1 fb−1. The coefficients ...
Added: December 29, 2022
Kolokolov I., Lebedev V., Sizov G. A., Journal of Experimental and Theoretical Physics 2011 Vol. 140 No. 2 P. 387-400
We analyze magnetic kinematic dynamo in a conducting fluid where the stationary shear flow is accompanied by relatively weak random velocity fluctuations. The diffusionless and diffusion regimes are described. The growth rates of the magnetic field moments are related to the statistical characteristics of the flow describing divergence of the Lagrangian trajectories. The magnetic field ...
Added: February 2, 2017
Kuzovnikov M., Antonov Vladimir E., Kulakov V. et al., PHYSICAL REVIEW MATERIALS 2023 Vol. 7 No. 2 Article 024803
Zirconium trihydride and, for comparison, trideuteride with hexagonal close-packed (hcp) metal lattices
were synthesized at a hydrogen/deuterium pressure of 9 GPa and a temperature of 873 K using toroid-type
high-pressure chambers. After a rapid cooling (quenching) to 100 K and lowering the pressure to atmospheric,
the quenched sample was removed from the chamber and studied by hot extraction ...
Added: February 13, 2024
Orekhov M., Russian Journal of Physical Chemistry A 2021 Vol. 95 P. 2059-2064
Molecular dynamic models are created for properties of bivalent ions in organic solvents. It is shown that molecules of the considered solvents bound to ions via oxygen atoms. A theoretical model is developed that describes the ion coordination number. The coordination number in this model is determined by the ratio between the sizes of the ...
Added: October 14, 2021
Kuzmichev S. A., Kuzmicheva T. E., Tchesnokov S. N. et al., Journal of Superconductivity and Novel Magnetism 2016 Vol. 29 No. 4 P. 1111-1116
We present temperature dependences of the large and the small superconducting gaps measured directly by SnS-Andreev spectroscopy in various Fe-based superconductors and MgB2. The experimental L,S(T ) are wellfitted with a two-gap model based on Moskalenko and Suhl system of equations (supplemented with a BCS integral renormalization). From the fitting procedure, we estimate the key ...
Added: March 19, 2016
Min Namkung, Younghun K., Scientific Reports 2018 Vol. 8 No. 1 P. 16915-1-16915-18
Sequential state discrimination is a strategy for quantum state discrimination of a sender’s quantum
states when N receivers are separately located. In this report, we propose optical designs that can
perform sequential state discrimination of two coherent states. For this purpose, we consider not
only binary phase-shifting-key (BPSK) signals but also general coherent states, with arbitrary prior
probabilities. Since ...
Added: November 16, 2020
I.A. Cohn, S.V. Zaitsev-Zotov, Physical Review B: Condensed Matter and Materials Physics 2023 Vol. 108 No. 11 Article 115124
We demonstrate that magnetoresistance of creeping charge-density waves in the quasi-one-dimensional
conductor o-TaS 3 changes its character from a negative parabolic at T 10 K, where it obeys the 1/T 2 law
to a weakly temperature-dependent negative nearly linear one at lower temperatures. The dominant contribution into the negative parabolic magnetoresistance comes from magnetic field induced ...
Added: October 25, 2023