Nuclear quadrupole interaction of a negatively charged boron vacancy with near and far nitrogen nuclei in hexagonal boron nitride: a combined density functional and electron paramagnetic resonance study
https://doi.org/10.26907/mrsej-25306
Abstract
The negatively charged boron vacancy in hexagonal boron nitride is one of the most prominent representatives of an optically active qubit in two-dimensional van der Waals materials. In this case, the electron-nuclear interactions of the vacancy with the magnetic moments of the hBN lattice atoms are of particular interest. In this paper, we investigated the nuclear quadrupole interactions of the boron vacancy with the removed nuclear spins of nitrogen 14N (I = 1) using the method of electron-nuclear double resonance. The constant of the corresponding quadrupole interaction is determined and the type of the corresponding tensor is determined. A comparative analysis of the obtained parameters of the nuclear quadrupole interaction with the parameters for the nitrogen atoms closest to the vacancy is carried out. Based on the data presented, it is proposed to use the electron spin of the boron vacancy as a spin probe to study the fundamental properties of boron nitride, such as the constants of the nuclear quadrupole interaction.
Supporting agencies: Financial support of the Russian Science Foundation under Grant RSF 24-72-00161 is acknowledged.
About the Authors
E. V. Dmitrieva
Kazan Federal University
Russian Federation
Russian Federation
Kazan 420008
D. V. Shurtakova
Kazan Federal University
Russian Federation
Russian Federation
Kazan 420008
G. V. Mamin
Kazan Federal University
Russian Federation
Russian Federation
Kazan 420008
I. N. Gracheva
Kazan Federal University
Russian Federation
Russian Federation
Kazan 420008
F. F. Murzakhanov
Kazan Federal University
Russian Federation
Russian Federation
Kazan 420008
S. S. Nagalyuk
Ioffe Institute
Russian Federation
Russian Federation
St.Petersburg 194021
V. A. Soltamov
Ioffe Institute
Russian Federation
Russian Federation
St.Petersburg 194021
M. R. Gafurov
Kazan Federal University
Russian Federation
Russian Federation
Kazan 420008
References
1. Cassabois G., Valvin P., Gil B., Nature Photonics 10, 262 (2016).
2. Caldwell J. D., Aharonovich I., Cassabois G., Edgar J. H., Gil B., Basov D. N., Nature Reviews Materials 4, 552 (2019).
3. Ren W., Boggild P., Redwing J., Novoselov K., Sun L., Qi Y., Jia K., Liu Z., Burton O., Alexander-Webber J., Hofmann S., Cao Y., Long Y., Yang Q.-H., Li D., Choi S. H., Kim K. K., Lee Y. H., Li M., Huang Q., Gogotsi Y., Clark N., Carl A., Gorbachev R., Olsen T., Rosen J., Sommer Thygesen K., Efetov D. K., Jessen B. S., Yankowitz M., Barrier J., Krishna Kumar R., Koppens F. H. L., Deng H., Li X., Dai S., Basov D. N., Wang X., Das S., Duan X., Yu Z., Borsch M., Ferrari A. C., Huber R., Kira M., Xia F., Wang X., Wu Z.-S., Feng X., Simon P., Cheng H.-M., Liu B., Xie Y., Jin W., Raveendran Nair R., Xu Y., Zhang Q., Katiyar A. K., Ahn J.-H., Aharonovich I., Hersam M. C., Roche S., Hua Q., Shen G., Ren T., Zhang H.-B., Koo C. M., Koratkar N., Pellegrini V., Young R. J., Qu B., Lemme M., Pollard A. J., arXiv preprint arXiv:2503.22476 (2025).
4. Wang Q. H., Bedoya-Pinto A., Blei M., Dismukes A. H., Hamo A., Jenkins S., Koperski M., Liu Y., Sun Q.-C., Telford E. J., Kim H. H., Augustin M., Vool U., Yin J.-X., Li L. H., Falin A., Dean C. R., Casanova F., Evans R. F. L., Chshiev M., Mishchenko A., Petrovic C., He R., Zhao L., Tsen A. W., Gerardot B. D., Brotons-Gisbert M., Guguchia Z., Roy X., Tongay S., Wang Z., Hasan M. Z., Wrachtrup J., Yacoby A., Fert A., Parkin S., Novoselov K. S., Dai P., Balicas L., Santos E. J. G., ACS Nano 16, 6960 (2022).
5. Boretti A., Blackledge J., Castelletto S., Materials Science in Semiconductor Processing 185, 108932 (2025).
6. Gottscholl A., Kianinia M., Soltamov V., Orlinskii S., Mamin G., Bradac C., Kasper C., Krambrock K., Sperlich A., Toth M., Aharonovich I., Dyakonov V., Nature Materials 19, 540 (2020).
7. Novoselov K. S., Mishchenko A., Carvalho A., Castro Neto A., Science 353, aac9439 (2016).
8. Chejanovsky N., Mukherjee A., Geng J., Chen Y.-C., Kim Y., Denisenko A., Finkler A., Taniguchi T., Watanabe K., Dasari D. B. R., Auburger P., Gali A., Smet J. H., Wrachtrup J., Nature Materials 20, 1079 (2021).
9. Gottscholl A., Diez M., Soltamov V., Kasper C., Krause D., Sperlich A., Kianinia M., Bradac C., Aharonovich I., Dyakonov V., Nature Communications 12, 4480 (2021).
10. Vaidya S., Gao X., Dikshit S., Aharonovich I., Li T., Advances in Physics: X 8, 2206049 (2023).
11. Tabesh F., Fani M., Pedernales J., Plenio M., Abdi M., Physical Review B 107, 214307 (2023).
12. Gao X., Vaidya S., Li K., Ge Z., Dikshit S., Zhang S., Ju P., Shen K., Jin Y., Ping Y., Li T., Nature Materials 21, 1024 (2022).
13. Mendelson N., Chugh D., Reimers J. R., Cheng T. S., Gottscholl A., Long H., Mellor C. J., Zettl A., Dyakonov V., Beton P. H., Novikov S. V., Jagadish C., Tan H. H., Ford M. J., Toth M., Bradac C., Aharonovich I., Nature Materials 20, 321 (2021).
14. Stern H. L., Gilardoni C. M., Gu Q., Barker S. E., Powell O. F. J., Deng X., Fraser S. A., Follet L., Li C., Ramsay A. J., Tan H. H., Aharonovich I., Atature M., Nature Materials 23, 1379 (2024).
15. Gao X., Vaidya S., Li K., Ge Z., Dikshit S., Zhang S., Ju P., Shen K., Jin Y., Ping Y., Li T., Nature , 1 (2025).
16. Rizzato R., Schalk M., Mohr S., Hermann J. C., Leibold J. P., Bruckmaier F., Salvitti G., Qian C., Ji P., Astakhov G. V., Kentsch U., Helm M., Stier A. V., Finley J. J., Bucher D. B., Nature Communications 14, 5089 (2023).
17. Haykal A., Tanos R., Minotto N., Durand A., Fabre F., Li J., Edgar J. H., Ivády V., Gali A., Michel T., Dréau A., Gil B., Cassabois G., Jacques V., Nature Communications 13, 4347 (2022).
18. Vogl T., Ivdy V., Luxmoore I. J., Stern H. L., arXiv preprint arXiv:2510.04344 (2025).
19. Murzakhanov F. F., Yavkin B. V., Mamin G. V., Orlinskii S. B., Mumdzhi I. E., Gracheva I. N., Gabbasov B. F., Smirnov A. N., Davydov V. Y., Soltamov V. A., Nanomaterials 11, 1373 (2021).
20. Murzakhanov F. F., Mumdzhi I., Mamin G. V., Yusupov R. V., Davydov V. Y., Smirnov A. N., Muzafarova M. V., Nagalyuk S. S., Soltamov V. A., Physics of the Solid State 64, 210 (2022).
21. Hennessey M., Whitefield B., Gale A., Kianinia M., Scott J. A., Aharonovich I., Toth M., Advanced Quantum Technologies 8, 2300459 (2025).
22. Latypova L., Murzakhanov F., Mamin G., Sadovnikova M., von Bardeleben H. J., Gafurov M., Quantum Reports 6, 263 (2024).
23. Mamin G., Dmitrieva E., Murzakhanov F., Gracheva I., Soltamov V., Gafurov M., Magnetic Resonance in Solids 27, art. 25102 (2025).
24. Murzakhanov F. F., Mamin G. V., Orlinskii S. B., Gerstmann U., Schmidt W. G., Biktagirov T., Aharonovich I., Gottscholl A., Sperlich A., Dyakonov V., Soltamov V. A., Nano Letters 22, 2718 (2022).
25. Gracheva I. N., Murzakhanov F. F., Mamin G. V., Sadovnikova M. A., Gabbasov B. F., Mokhov E. N., Gafurov M. R., The Journal of Physical Chemistry C 127, 3634 (2023).
26. Tarkanyi A., Ivady V., arXiv preprint arXiv:2505.03292 (2025).
27. Lee J., Kim H., Park H., Seo H., Advanced Functional Materials , e11274 (2025).
28. Mims W., Physical Review B 5, 2409 (1972).
29. Stoll S., Schweiger A., Journal of Magnetic Resonance 178, 42 (2006).
30. Mamin G., Dmitrieva E., Murzakhanov F., Gracheva I., Mokhov E., Vlasov I., Gafurov M., Gerstmann U., Soltamov V., Applied Physics Letters 127, art. 024001 (6 pp) (2025).
Review
For citations:
Dmitrieva E.V., Shurtakova D.V., Mamin G.V., Gracheva I.N., Murzakhanov F.F., Nagalyuk S.S., Soltamov V.A., Gafurov M.R. Nuclear quadrupole interaction of a negatively charged boron vacancy with near and far nitrogen nuclei in hexagonal boron nitride: a combined density functional and electron paramagnetic resonance study. Magnetic Resonance in Solids. 2025;27(3):25306 (10 pp.). https://doi.org/10.26907/mrsej-25306
Views:
65
JATS XML
Email this article 