Электронная библиотека (репозиторий) Томского государственного университета
2021 | теория функционала плотности

Add to Quick Collection   All 6 Results

Showing items 1 - 6 of 6.
  • «
  • ←
  • 1
  • →
  • »
Sort:
 Add All Items to Quick Collection
Add   Diffusion properties of oxygen in the α2-Ti3Al alloy
Authors: Bakulin, Alexander V. | Kulkov, Sergey S. | Kulkova, Svetlana E.
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 ... More
Add   Influence of metallic and oxide intermediate layers on adhesive properties of Ti3Al/Al2O3 interface
Authors: Bakulin, Alexander V. | Kulkov, Sergey S. | Kulkova, Svetlana E.
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 ... More
Add   Interface features and electronic structure of Bi2SiO5/β-Bi2O3 hetero-junction
Authors: Kovaleva, Evgenia A. | Vodyankina, Olga V. | Svetlichnyi, Valerii A.
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 ... More
Add   Spin-orbit interaction effect on surface electronic structure of GdX2Si2 compound
Authors: Vyazovskaya, Alexandra Yu. | Kuznetsov, Vladimir M. (физик)
Source: Russian physics journal. 2021. Vol. 64, № 8. P. 1451-1459
Type: статьи в журналах
Date: 2021
Description: The paper investigates the magnetic and electronic structure of GdX2Si2 (X is Cu, Ag, Au) compounds in terms of the density functional theory with the emphasis on the spin-orbit interaction affecting ... More
Add   Synthesis, mass spectroscopy detection, and density functional theory investigations of the gd endohedral complexes of C82 fullerenols
Authors: Shakirova, Anastasia A. | Tomilin, Felix N. | Pomogaev, Vladimir A. | Vnukova, Natalia G. | Churilov, Grigory N. | Kudryasheva, Nadezhda S. | Tchaikovskaya, Olga N. | Ovchinnikov, Sergey G. | Avramov, Pavel V.
Source: Computation. 2021. Vol. 9, № 5. P. 58 (1-12)
Type: статьи в журналах
Date: 2021
Description: Gd endohedral complexes of C82 fullerenols were synthesized and mass spectrometry analysis of their composition was carried out. It was established that the synthesis yields a series of fullerenols Gd ... More
Add   Unusual shift in the visible absorption spectrum of an active ctenophore photoprotein elucidated by time‑dependent density functional theory
Authors: Tomilin, Felix N. | Rogova, Anastasia V. | Burakova, Ludmila P. | Tchaikovskaya, Olga N. | Avramov, Pavel V. | Fedorov, Dmitri G. | Vysotski, Eugene S.
Source: Photochemical & photobiological sciences. 2021. Vol. 20, № 4. P. 559-570
Type: статьи в журналах
Date: 2021
Description: Active hydromedusan and ctenophore Ca2+-regulated photoproteins form complexes consisting of apoprotein and strongly non-covalently bound 2-hydroperoxycoelenterazine (an oxygenated intermediate of coe ... More
  • «
  • ←
  • 1
  • →
  • »
^