mriselMagnetic Resonance in SolidsMagnetic Resonance in Solids2072-5981Kazan Federal University10.26907/mrsej-25306mrisel-291Research ArticleСтатьиNuclear 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 studyDmitrievaE. V.

Kazan 420008

dev600@mail.ruShurtakovaD. V.

Kazan 420008

MaminG. V.

Kazan 420008

GrachevaI. N.

Kazan 420008

MurzakhanovF. F.

Kazan 420008

NagalyukS. S.

St.Petersburg 194021

SoltamovV. A.

St.Petersburg 194021

GafurovM. R.

Kazan 420008

Kazan Federal UniversityRussian FederationIoffe InstituteRussian Federation20251612202527325306 (10 pp.)Copyright © Dmitrieva E.V., Shurtakova D.V., Mamin G.V., Gracheva I.N., Murzakhanov F.F., Nagalyuk S.S., Soltamov V.A., Gafurov M.R., 20252025Dmitrieva E.V., Shurtakova D.V., Mamin G.V., Gracheva I.N., Murzakhanov F.F., Nagalyuk S.S., Soltamov V.A., Gafurov M.R.Dmitrieva E.V., Shurtakova D.V., Mamin G.V., Gracheva I.N., Murzakhanov F.F., Nagalyuk S.S., Soltamov V.A., Gafurov M.R.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.mrsej.ru/jour/article/view/291

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.  

ESRENDORboron vacancyhBNnuclear quadrupole interactionFinancial support of the Russian Science Foundation under Grant RSF 24-72-00161 is acknowledged.ReferencesCassabois G., Valvin P., Gil B., Nature Photonics 10, 262 (2016).Cassabois G., Valvin P., Gil B., Nature Photonics 10, 262 (2016).Caldwell J. D., Aharonovich I., Cassabois G., Edgar J. H., Gil B., Basov D. N., Nature Reviews Materials 4, 552 (2019).Caldwell J. D., Aharonovich I., Cassabois G., Edgar J. H., Gil B., Basov D. N., Nature Reviews Materials 4, 552 (2019).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).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).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).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).Boretti A., Blackledge J., Castelletto S., Materials Science in Semiconductor Processing 185, 108932 (2025).Boretti A., Blackledge J., Castelletto S., Materials Science in Semiconductor Processing 185, 108932 (2025).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).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).Novoselov K. S., Mishchenko A., Carvalho A., Castro Neto A., Science 353, aac9439 (2016).Novoselov K. S., Mishchenko A., Carvalho A., Castro Neto A., Science 353, aac9439 (2016).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).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).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).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).Vaidya S., Gao X., Dikshit S., Aharonovich I., Li T., Advances in Physics: X 8, 2206049 (2023).Vaidya S., Gao X., Dikshit S., Aharonovich I., Li T., Advances in Physics: X 8, 2206049 (2023).Tabesh F., Fani M., Pedernales J., Plenio M., Abdi M., Physical Review B 107, 214307 (2023).Tabesh F., Fani M., Pedernales J., Plenio M., Abdi M., Physical Review B 107, 214307 (2023).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).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).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).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).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).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).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).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).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).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).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).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).Vogl T., Ivdy V., Luxmoore I. J., Stern H. L., arXiv preprint arXiv:2510.04344 (2025).Vogl T., Ivdy V., Luxmoore I. J., Stern H. L., arXiv preprint arXiv:2510.04344 (2025).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).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).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).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).Hennessey M., Whitefield B., Gale A., Kianinia M., Scott J. A., Aharonovich I., Toth M., Advanced Quantum Technologies 8, 2300459 (2025).Hennessey M., Whitefield B., Gale A., Kianinia M., Scott J. A., Aharonovich I., Toth M., Advanced Quantum Technologies 8, 2300459 (2025).Latypova L., Murzakhanov F., Mamin G., Sadovnikova M., von Bardeleben H. J., Gafurov M., Quantum Reports 6, 263 (2024).Latypova L., Murzakhanov F., Mamin G., Sadovnikova M., von Bardeleben H. J., Gafurov M., Quantum Reports 6, 263 (2024).Mamin G., Dmitrieva E., Murzakhanov F., Gracheva I., Soltamov V., Gafurov M., Magnetic Resonance in Solids 27, art. 25102 (2025).Mamin G., Dmitrieva E., Murzakhanov F., Gracheva I., Soltamov V., Gafurov M., Magnetic Resonance in Solids 27, art. 25102 (2025).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).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).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).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).Tarkanyi A., Ivady V., arXiv preprint arXiv:2505.03292 (2025).Tarkanyi A., Ivady V., arXiv preprint arXiv:2505.03292 (2025).Lee J., Kim H., Park H., Seo H., Advanced Functional Materials , e11274 (2025).Lee J., Kim H., Park H., Seo H., Advanced Functional Materials , e11274 (2025).Mims W., Physical Review B 5, 2409 (1972).Mims W., Physical Review B 5, 2409 (1972).Stoll S., Schweiger A., Journal of Magnetic Resonance 178, 42 (2006).Stoll S., Schweiger A., Journal of Magnetic Resonance 178, 42 (2006).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).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).

The authors declare that there are no conflicts of interest present.