mriselMagnetic Resonance in SolidsMagnetic Resonance in Solids2072-5981Kazan Federal University10.26907/mrsej-25201mrisel-278Research ArticleСтатьиShort analytical expressions accounting for the spatial distribution of ligand electrons in the theory of the odd crystal field on rare-earth ionsPopovD. V.

Kazan 420029

kazan-city.dvpopoff@yandex.ruLikerovR. F.

Kazan 420029

EreminM. V.

Kazan 420008

EreminaR. M.

Kazan 420029

Zavoisky Physical-Technical Institute, FRC KazSC RASRussian FederationKazan Federal UniversityRussian Federation20251106202527225201 (9 pp.)Copyright © Popov D.V., Likerov R.F., Eremin M.V., Eremina R.M., 20252025Popov D.V., Likerov R.F., Eremin M.V., Eremina R.M.Popov D.V., Likerov R.F., Eremin M.V., Eremina R.M.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/278

Using Gaussian decompositions of the electron potential energy and the 4f and 5d-electron wave functions, we have derived short analytical formulae for calculating the parameters of the odd crystal field on rare-earth ions. Extended charge contributions to the intrinsic parameters a(1), a(2), a(3), a(4), a(5), and a(6) were evaluated using Hartree-Fock wave functions of Pr3+-O2- and of Tm3+-O2- pairs.

crystal filed theoryrare earth ionselectron densityReferencesJudd B.R., Physical Review, 127(3), 750 (1962).Judd B.R., Physical Review, 127(3), 750 (1962).Ofelt G.S., The Journal of Chemical Physics, 37(3), 511 (1962).Ofelt G.S., The Journal of Chemical Physics, 37(3), 511 (1962).Reid M.F., in: Spectroscopic Properties of Rare Earths in Optical Materials, edited by Liu G.K., Jacquier B., Springer, Berlin, 95 (2005).Reid M.F., in: Spectroscopic Properties of Rare Earths in Optical Materials, edited by Liu G.K., Jacquier B., Springer, Berlin, 95 (2005).Hehlen M.P., Brik M.G., Kramer K.W., Journal of Luminescence, 136, 221 (2013).Hehlen M.P., Brik M.G., Kramer K.W., Journal of Luminescence, 136, 221 (2013).Kornienko A.A., Dunina E.B., Yankevich V.L., Optics and Spectroscopy, 81(6), 871 (1996).Kornienko A.A., Dunina E.B., Yankevich V.L., Optics and Spectroscopy, 81(6), 871 (1996).Dunina E.B., Kornienko A.A., Optics and Spectroscopy, 116, 706 (2014).Dunina E.B., Kornienko A.A., Optics and Spectroscopy, 116, 706 (2014).Mims W.B., The linear electric field effect in paramagnetic resonance, Clarendon Press, Oxford (1976)Mims W.B., The linear electric field effect in paramagnetic resonance, Clarendon Press, Oxford (1976)Eremin M.V., Tarasov V.F., JETP Letters, 116, 434 (2025).Eremin M.V., Tarasov V.F., JETP Letters, 116, 434 (2025).Rajnak K., Wybourne B.G., The Journal of Chemical Physics, 41(2), 565 (1964).Rajnak K., Wybourne B.G., The Journal of Chemical Physics, 41(2), 565 (1964).Eremin M.V., Kurkin I.N., Mariakhina O.I., Shekun L.Ya., Solid State Physics, 11, 2103 (1969) [in Russian].Eremin M.V., Kurkin I.N., Mariakhina O.I., Shekun L.Ya., Solid State Physics, 11, 2103 (1969) [in Russian].Garcia D., Faucher M., Malta O.L., Physical Review B 27(12), 7386 (1983).Garcia D., Faucher M., Malta O.L., Physical Review B 27(12), 7386 (1983).Malkin B.Z., in: Spectroscopy of Solids Containing Rare-Earth Ions, edited by Kaplianskii A.A. and Macfarlane R.M., North-Holland, Amsterdam, Ch.2, 28 (1987).Malkin B.Z., in: Spectroscopy of Solids Containing Rare-Earth Ions, edited by Kaplianskii A.A. and Macfarlane R.M., North-Holland, Amsterdam, Ch.2, 28 (1987).Garcia D., Faucher M., Physical Review B, 30(4), 1703 (1984).Garcia D., Faucher M., Physical Review B, 30(4), 1703 (1984).Popov D.V., Likerov R.F., Shafikova A.E., Eremin M.V., Eremina R.M., The Journal of Physical Chemistry C, 128(22), 9294 (2024).Popov D.V., Likerov R.F., Shafikova A.E., Eremin M.V., Eremina R.M., The Journal of Physical Chemistry C, 128(22), 9294 (2024).Shegeda A.M., Korableva S.L., Morozov O.A., Lisin V.N., Solovarov N.K., Tarasov V.F., JETP Letters, 117(4), 264 (2023).Shegeda A.M., Korableva S.L., Morozov O.A., Lisin V.N., Solovarov N.K., Tarasov V.F., JETP Letters, 117(4), 264 (2023).Toyoda S., Abe N., Kimura S., Matsuda Y., Nomura T., Ikeda A., Takeyama S., Arima T., Physical Review Letters, 115(26), 267207 (2015).Toyoda S., Abe N., Kimura S., Matsuda Y., Nomura T., Ikeda A., Takeyama S., Arima T., Physical Review Letters, 115(26), 267207 (2015).Toyoda S., Abe N., Arima T., Physical Review B, 93(20), 201109 (2016).Toyoda S., Abe N., Arima T., Physical Review B, 93(20), 201109 (2016).Kezsmarki I., Kida N., Murakawa H., Bordacs S., Onose Y., Tokura Y.,Physical Review Letters, 106(5), 057403 (2011).Kezsmarki I., Kida N., Murakawa H., Bordacs S., Onose Y., Tokura Y.,Physical Review Letters, 106(5), 057403 (2011).Vasin K.V., Eremin M.V., Nurmukhametov A.R., JETP Letters, 115, 420 (2022).Vasin K.V., Eremin M.V., Nurmukhametov A.R., JETP Letters, 115, 420 (2022).Abragam A., Bleaney B., Electron Paramagnetic Resonance of Transition Ions, Dover: New York, NY, USA, 652 p., (1986).Abragam A., Bleaney B., Electron Paramagnetic Resonance of Transition Ions, Dover: New York, NY, USA, 652 p., (1986).Iglamov V.V., Eremin M.V., Physics of the Solid State, 49, 229 (2007).Iglamov V.V., Eremin M.V., Physics of the Solid State, 49, 229 (2007).Taketa H., Huzinaga S., Ohata K.,Journal of the Physical Society of Japan 21, 2319 (1966).Taketa H., Huzinaga S., Ohata K.,Journal of the Physical Society of Japan 21, 2319 (1966).Rajnak K., The Journal of Chemical Physics, 37, 2440 (1962).Rajnak K., The Journal of Chemical Physics, 37, 2440 (1962).Anikeenok O.A., Physics of the Solid State, 48, 1878 (2006).Anikeenok O.A., Physics of the Solid State, 48, 1878 (2006).

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