Výsledky vyhledávání - "Andrei V Bandura"

Nonempirical Calculations of the Structure and Stability of Nanotubes Based on Gallium Monochalcogenides

Autor: V. V. Karpov, Robert A. Evarestov, Andrei V. Bandura

Publikováno v: Physics of the Solid State. 62:1017-1023

For the first time, the dependences of the strain energy and the band gap of achiral nanotubes obtained by folding monolayers of gallium(II) sulfides and selenides on their diameter have been calculated nonempirically. The calculations were performed

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e33cca0baf194ecc8c6fef16629a7c27
https://doi.org/10.1134/s1063783420060116

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Single-wall pristine and Janus nanotubes based on post-transition metal chalcogenides. First-principles study

Autor: Andrei V. Bandura, Dmitry D. Kuruch, Vitaly V. Porsev, Robert A. Evarestov

Publikováno v: Physica E: Low-dimensional Systems and Nanostructures. 147:115611

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dba2a66b679134be1fdbd1f0146c02a8
https://doi.org/10.1016/j.physe.2022.115611

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First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S 2 ‐Based Nanotubes

Autor: Robert A. Evarestov, Anton V. Domnin, Andrei V. Bandura

Publikováno v: Journal of Computational Chemistry. 41:759-768

Comparative hybrid density functional calculations on the structure, stability, and phonon frequencies of monolayers and single-walled nanotubes are performed for Zr(Hf)S2 disulfides. The first-principles calculations of HfS2 -based nanotubes are mad

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::847c15a4a9fefdabb0e90874dababd5a
https://doi.org/10.1002/jcc.26124

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Magnetic properties of solid solutions LaGaxFe1-xO3 and LaAlxFe1-xO3: first-principles study

Autor: Andrei V. Bandura, Robert A. Evarestov, Mariia D. Sapova, N. V. Chezhina, Dmitry A. Korolev

Publikováno v: Integrated Ferroelectrics. 196:1-6

We used hybrid density functional theory to investigate 50% cubic solid solutions based on Fe-doped LaGaO3 and LaAlO3. The supercell composed of 8 primitive cells was used. All the possible configu...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::44724472567e1f2eff30a11657830127
https://doi.org/10.1080/10584587.2019.1591975

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Spin splitting in monoperiodic systems described by magnetic line groups

Autor: Sergei A Egorov, Daniel B Litvin, Andrei V Bandura, Robert A Evarestov

Publikováno v: Journal of Physics: Condensed Matter. 34:315803

In this paper we report the classification of all the 81 magnetic line group families into seven spin splitting prototypes, in analogy to the similar classification previously reported for the 1651 magnetic space groups, 528 magnetic layer groups, an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fd632626c74766867c9fda0738d29a41
https://doi.org/10.1088/1361-648x/ac70a0

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Ab initio modeling of helically periodic nanostructures using CRYSTAL17: A general algorithm first applied to nanohelicenes

Autor: Vitaly V. Porsev, Andrei V. Bandura, Robert A. Evarestov

Publikováno v: Computational Materials Science. 203:111063

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0c2e734dcf5d5bdd58adf2c47d200872
https://doi.org/10.1016/j.commatsci.2021.111063

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Calculation of Young’s Modulus of MoS2-Based Single-Wall Nanotubes Using Force-Field and Hybrid Density Functional Theory

Autor: Robert A. Evarestov, Andrei V. Bandura, Dmitry D. Kuruch, Sergey I. Lukyanov

Publikováno v: Physics of the Solid State. 60:2551-2558

A force field is proposed that reproduces with a high accuracy a large number of properties of the bulk crystal MoS2 phases, monolayers, and nanotubes. The reproduced values are both the experimental results and the results of quantum chemical calcul

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8b08e1cd768a4b6ecf17e89d4f7a5f45
https://doi.org/10.1134/s1063783418120065

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The chemical potential of a dipole in dipolar solvent at infinite dilution: Mean spherical approximation and Monte Carlo simulation

Autor: Serguei N. Lvov, Myroslav Holovko, Andrei V. Bandura

Publikováno v: Journal of Molecular Liquids. 270:52-61

A new analytical expression was derived for the chemical potential of a hard sphere dipole in hard sphere dipole fluid at infinite dilution of the solute using the mean spherical approximation (MSA). A set of Monte Carlo (MC) simulations has been car

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::960844a99c82b9772aa8dfe20cf409b3
https://doi.org/10.1016/j.molliq.2018.01.015

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