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Source: Nanomaterials. 2023. Vol. 13, № 1. P. 38 (1-14)
Type: статьи в журналах
Date: 2023
Description:
Using relativistic spin-polarized density functional theory calculations we investigate magnetism, electronic structure and topology of the ternary thallium gadolinium dichalcogenides TlGdZ2 (Z = Se a
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Source: Physics letters A. 2023. Vol. 460. P. 128622 (1-3)
Type: статьи в журналах
Date: 2023
Description:
The ground states of electrons in two vertically coupled quantum dots in the presence of an external magnetic field have been studied within the density functional theory. A phase diagram of the trans
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Source: Computational condensed matter. 2022. Vol. 32. P. e00698 (1-4)
Type: статьи в журналах
Date: 2022
Description:
The density functional theory is used to study persistent currents in two-dimensional quantum rings containing several electrons. We find a series of magic numbers for the total angular momentum of el
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Source: Physical Mesomechanics. 2022. Vol. 25, № 5. P. 424-431
Type: статьи в журналах
Date: 2022
Description:
The diffusion properties of hydrogen in B2-TiFe alloy were studied in the framework of density functional theory and transition state theory. It was found that the diffusion of hydrogen occurs through
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Source: International journal of hydrogen energy. 2022. Vol. 48, № 1. P. 232-242
Type: статьи в журналах
Date: 2022
Authors:
Erohin, Sergei V. |
Churkin, V. D. |
Vnukova, Natalia G. |
Visotin, M. A. |
Kovaleva, Evgenia A. |
Zhukov, V. V. |
Antipina, L. S. |
Tomashevich, Ye. V. |
Mikhlin, Yuri L. |
Popov, M. Yu. |
Churilov, Grigory N. |
Sorokin, Pavel B. |
Fedorov, A. S.
Source: Carbon. 2022. Vol. 189. P. 37-45
Type: статьи в журналах
Date: 2022
Description:
In this work, through the technology of producing endohedral metallofullerene in macroscopic quanti-ties, the process of pressure polymerization of Sc2C2@C-82 and their mechanical properties have been
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Source: Russian physics journal. 2022. Vol. 65, № 7. P. 1138-1141
Type: статьи в журналах
Date: 2022
Description:
The paper presents a novel composite material based on nanoporous AB-stacked bilayer graphene. The influence of the dopant atom on the electronic properties of the heterostructure and its position in
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Source: Физическая мезомеханика материалов. Физические принципы формирования многоуровневой структуры и механизмы нелинейного поведения : международная конференция, 5-8 сентября 2022 г., Томск, Россия : тезисы докладов. Новосибирск, 2022. С. 524
Type: статьи в сборниках
Date: 2022
Source: Magnetism. 2022. Vol. 2, № 1. P. 1-9
Type: статьи в журналах
Date: 2022
Description:
Thin films of magnetic topological insulators (TIs) are expected to exhibit a quantized anomalous Hall effect when the magnetizations on the top and bottom surfaces are parallel and a quantized topolo
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Source: The Journal of Physical Chemistry A. 2022. Vol. 126, № 16. P. 2445-2452
Type: статьи в журналах
Date: 2022
Description:
Cyclo[n]carbons (n = 5, 7, 9,..., 29) composed from an odd number of carbon atoms are studied computationally at density functional theory (DFT) and ab initio complete active space self-consistent fie
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Source: Intermetallics. 2022. Vol. 146. P. 107587
Type: статьи в журналах
Date: 2022
Description:
The oxygen absorption energy and its migration barriers in titanium silicide with composition Ti5Si3 and hexagonal structure have been calculated by using the projector augmented-wave method within th
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Source: Известия высших учебных заведений. Физика. 2022. Т. 65, № 12. С. 60-70
Type: статьи в журналах
Date: 2022
Description:
В рамках теории функционала плотности и временной теории функционала плотности исследованы рамановские, инфракрасные и видимые/ультрафиолетовые спектры устойчивых азотных кластеров N4 и N6. Рассмотрен
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Source: Intermetallics. 2021. Vol. 137. P. 107281 (1-8)
Type: статьи в журналах
Date: 2021
Description:
Analytic expressions for the temperature-dependent diffusion coefficient of oxygen along two directions in the α2-Ti3Al alloy are obtained using Landman’s method. The estimation of oxygen diffusion co
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Source: Russian physics journal. 2021. Vol. 64, № 4. P. 590-598
Type: статьи в журналах
Date: 2021
Description:
Using the projector augmented-wave method within the electron density functional theory, a systematic study of the atomic and electronic structure of the α2-Ti3Al/α-Al2O3(0001) interface with intermed
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Source: Proceedings of SPIE. 2021. Vol. 12086 : XV International Conference on Pulsed Lasers and Laser Applications, 2021, Tomsk, Russian Federation. P. 120860F-1-120860F-5
Type: статьи в журналах
Date: 2021
Description:
Atomic and electronic structure of Bi2SiO5/β-Bi2O3 hetero-junction was described by means of density functional theory. The interface was found to be narrow-gap semiconductor with indirect band gap. T
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