Technical Physics Letters
Volumes and Issues
Nature of stable and metastable states of the electronic structure of vacancy threads on the surface of silicon carbide
Kukushkin S. A. 1, Osipov A. V. 1
1Institute for Problems in Mechanical Engineering of the Russian Academy of Sciences, St. Petersburg, Russia
Email: andrey.v.osipov@gmail.com

PDF
A system containing silicon vacancies on the surface of SiC-3C silicon carbide has been studied by the density functional theory. It is shown that the initial state of a system with a zero magnetic moment is metastable. The Si atom on the vacancy thread is a strong centre of attraction for electrons, despite their Coulomb repulsion. Therefore, it is advantageous for an electron from a weakened carbon atom in the C-C bond to tunnel to a silicon atom in the Si-C bond and thereby reduce its length from 1.96 Angstrem to 1.92 Angstrem. Relaxation of the elastic energy of the Si-C bond provides a decrease in the total energy by 0.29 eV. During tunnelling, the electron reverses its spin, doubling the total magnetic moment. Thus, the negative Hubbard correlation energy of electrons (negative-U) is realized in the system. In the presence of an external magnetic field, electrons can tunnel through any closed loop of vacancy threads, ensuring the diamagnetism of this material. Keywords: silicon carbide, silicon vacancies, negative correlation energy, magnetic moment, negative-U, diamagnetism.
  1. Y. Zhou, J. Tan, H.B. Hu, S. Hua, C. Jiang, B. Liang, T. Bao, X. Nie, S. Xiao, D. Lu, J. Wang, Q. Song, Appl. Phys. Rev., 12, 031301 (2025). DOI: 10.1063/5.0262377
  2. E. Papanasam, B. Prashanth Kumar, B. Chanthini, E. Manikandan, L. Agarwal, Silicon, 14, 12887 (2022). DOI: 10.1007/s12633-022-01998-9
  3. G. Allan, M. Lannoo, Phys. Rev. B, 29, 1474 (1984). DOI: 10.1103/PhysRevB.26.5279
  4. N.T. Bagraev, S.A. Kukushkin, A.V. Osipov, V.V. Romanov, L.E. Klyachkin, A.M. Malyarenko, V.S. Khromov, Semiconductors, 55 (2), 137 (2021). DOI: 10.1134/S106378262102007X
  5. S.A. Kukushkin, N.I. Rul', E.V. Ubyivovk, A.V. Osipov, V.V. Romanov, N.T. Bagraev, Phys. Solid State, 67 (4), 603 (2025). DOI: 10.61011/PSS.2025.04.61262.55-25
  6. N.T. Bagraev, L.E. Klyachkin, A.M. Malyarenko, A.V. Osipov, S.A. Kukushkin, Phys. Solid State, 67 (8), 1376 (2025)
  7. F. Bruneval, G. Roma, Phys. Rev. B, 83, 144116 (2011). DOI: 10.1103/PhysRevB.83.144116
  8. N. Iwamoto, B.G. Svensson, Semicond. Semimet., 91, 369 (2015). DOI: 10.1016/bs.semsem. 2015.02.001
  9. T. Ohshima, T. Satoh, H. Kraus, G.V. Astakhov, V. Dyakonov, P.G. Baranov, J. Phys. D, 51, 333002 (2018). DOI: 10.1088/1361-6463/aad0ec
  10. S.A. Kukushkin, A.V. Osipov, Appl. Phys., 113, 49091 (2013). DOI: 10.1063/1.4773343
  11. S.A. Kukushkin, A.V. Osipov, Materials, 15, 4653 (2022). DOI: 10.3390/ma15134653
  12. A.S. Grashchenko, S.A. Kukushkin, A.V. Osipov, A.V. Redkov, Catal. Today, 397-399, 375 (2022). DOI: 10.1016/j.cattod.2021.08.012
  13. M.J. Puska, S. Poykko, M. Pesola, R.M. Nieminen, Phys. Rev. B, 58, 1318 (1998). DOI: 10.1103/PhysRevB.58.1318
  14. J.G. Lee, Computational materials science (CRS Press, Boca Raton, 2017)
  15. S.A. Kukushkin, A.V. Osipov, Tech. Phys. Lett., 50 (11), 16 (2024). DOI: 10.61011/TPL.2024.11.59658.20027
  16. Q. Zhu, L. Li, A.R. Oganov, P.B. Allen, Phys. Rev. B, 87, 195317 (2013). DOI: 10.1103/PhysRevB.87.195317
  17. K.C. Pandey, Phys. Rev. Lett., 47, 1913 (1981). DOI: 10.1103/PhysRevLett.47.1913
  18. A.D. Becke, K.E. Edgecombe, J. Phys. Chem., 92, 5397 (1990). DOI: 10.1063/1.458517
  19. N.T. Bagraev, A.I. Gusarov, V.A. Mashkov, Sov. Phys. JETP, 68 (4), 816 (1989). DOI: 10.1134/1.2292376
  20. J. Coutinho, A. Peaker, V. Markevich, J. Phys.: Condens. Matter, 32, 323001(2020). DOI: 10.1088/1361-648X/ab8091

Подсчитывается количество просмотров абстрактов ("html" на диаграммах) и полных версий статей ("pdf"). Просмотры с одинаковых IP-адресов засчитываются, если происходят с интервалом не менее 2-х часов.

Дата начала обработки статистических данных - 27 января 2016 г.

Publisher:

Ioffe Institute

Institute Officers:

Director: Sergei V. Ivanov

Contact us:

26 Polytekhnicheskaya, Saint Petersburg 194021, Russian Federation
Fax: +7 (812) 297 1017
Phone: +7 (812) 297 2245
E-mail: post@mail.ioffe.ru