mriselMagnetic Resonance in SolidsMagnetic Resonance in Solids2072-5981Kazan Federal University10.26907/mrsej-19205mrisel-49Research ArticleСтатьиInfluence of structure effects and orbital ordering on the magnetic hyperfine field in pyrochlore oxides R2V2O7 (R = Lu, Yb, Tm, Er, Ho): ab initio calculationsAgzamovaP. A.

S. Kovalevskaya str. 18, Ekaterinburg 620108; Mira str. 19, Ekaterinburg 620002

polly@imp.uran.ruM.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences; Ural Federal UniversityRussian Federation20191406201921219205 (7 pp.)Copyright © Agzamova P.A., 20242024Agzamova P.A.Agzamova P.A.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/49

The detailed ab initio calculations of crystal structure and hyperfine interaction parameters are presented for R2V2O7 system (R = Ho, Er, Tm, Yb, Lu) to investigate the effect of the V-ion environment due to R-ion substitution on the local magnetic properties of 51V nucleus. It is shown that this effect is very small, but the orbital ordering dictates a large anisotropy of magnetic hyperfine tensor in R2V2O7 system.

density functional theoryhyperfine interactionsNMRorbital orderingpyrochloresThis work was performed using «Uran» supercomputer of IMM UB RAS in the framework of the State Task of the FASO of the Russian Federation (theme “Diagnostics”, no. АААА-А18-118020690196-3) and was supported in part by the RFBR no. 18-32-00690.ReferencesDun Z.L., Garlea V.O., Yu C., Ren Y., Chou E.S., Zhang H.M., Dong S., Zhou H.D. Phys. Rev. B 89, 235131 (2014)Dun Z.L., Garlea V.O., Yu C., Ren Y., Chou E.S., Zhang H.M., Dong S., Zhou H.D. Phys. Rev. B 89, 235131 (2014)Scoulatos M., Toth S., Roessli B., Enderle M., Stunault F., McIntyre G.J., Tung L.D., Majerrison C., Pomjakushina E., Brown P.J., Khomskii D.I., Rüegg Ch., Kreyssig A., Goldman A.I., Goff J.P. Phys. Rev. B 91, 161104 (2015)Scoulatos M., Toth S., Roessli B., Enderle M., Stunault F., McIntyre G.J., Tung L.D., Majerrison C., Pomjakushina E., Brown P.J., Khomskii D.I., Rüegg Ch., Kreyssig A., Goldman A.I., Goff J.P. Phys. Rev. B 91, 161104 (2015)Soderholm L., Greedan J.E. Mag. Res. Bull. 17, 707 (1982)Soderholm L., Greedan J.E. Mag. Res. Bull. 17, 707 (1982)Ali Biswas A., Jana Y. JMMM 329, 118 (2013)Ali Biswas A., Jana Y. JMMM 329, 118 (2013)Onose Y., Ideue T., Katsura H., Shiomi Y., Nagaosa N., Tokura Y. Science 329, 297 (2010)Onose Y., Ideue T., Katsura H., Shiomi Y., Nagaosa N., Tokura Y. Science 329, 297 (2010)Ideue T., Onose Y., Katsura H., Shiomi I., Ishiwata S., Nagaosa N., Tokura Y. Phys. Rev. B 85, 134441 (2012)Ideue T., Onose Y., Katsura H., Shiomi I., Ishiwata S., Nagaosa N., Tokura Y. Phys. Rev. B 85, 134441 (2012)Kiyama T., Itoh M. Phys. Rev. B 91, 167202 (2003)Kiyama T., Itoh M. Phys. Rev. B 91, 167202 (2003)Kiyama T., Saitoh H., Itoh M., Kodama K., Ichikawa H., Akimitsu J. J. Phys. Soc. Jap. 74, 1123 (2005)Kiyama T., Saitoh H., Itoh M., Kodama K., Ichikawa H., Akimitsu J. J. Phys. Soc. Jap. 74, 1123 (2005)Kiyama T., Shiraoka T., Itoh M., Kano L., Ichikawa H., Akimitsu J. Phys. Rev. B 73, 184422 (2006)Kiyama T., Shiraoka T., Itoh M., Kano L., Ichikawa H., Akimitsu J. Phys. Rev. B 73, 184422 (2006)Komarek A.C., Roth H., Cwik M., Stein W.-D., Baier J., Kriener M., Boureé F., Lorenz T., Braden M. Phys. Rev. B 75, 224402 (2007)Komarek A.C., Roth H., Cwik M., Stein W.-D., Baier J., Kriener M., Boureé F., Lorenz T., Braden M. Phys. Rev. B 75, 224402 (2007)Agzamova P.A., Petrov V.P., Chernyshev V.A., Nikiforov A.E. Low Temp. Phys. 41, 34 (2016)Agzamova P.A., Petrov V.P., Chernyshev V.A., Nikiforov A.E. Low Temp. Phys. 41, 34 (2016)Agzamova P., Nikiforov A., Nazipov D. J. Low Temp. Phys. 185, 544 (2016)Agzamova P., Nikiforov A., Nazipov D. J. Low Temp. Phys. 185, 544 (2016)Perdew J.P., Ernzerhof M., Burke J. Chem. Phys. 105, 9982 (1996)Perdew J.P., Ernzerhof M., Burke J. Chem. Phys. 105, 9982 (1996)Adamo C., Barone V. J. Chem. Phys. 110, 6158 (1999)Adamo C., Barone V. J. Chem. Phys. 110, 6158 (1999)Dovesi R., Orlando R., Erba A., Zicovich-Wilson C.M., Civalleri B., Casassa S., Maschio L., Ferrabone M., De La Pierre M., D’Arco P., Noel Y., Causa M., Rerat M., Kirtman B. Int. J. Quantum Chem. 114, 1287 (2014)Dovesi R., Orlando R., Erba A., Zicovich-Wilson C.M., Civalleri B., Casassa S., Maschio L., Ferrabone M., De La Pierre M., D’Arco P., Noel Y., Causa M., Rerat M., Kirtman B. Int. J. Quantum Chem. 114, 1287 (2014)Corá F., Alfredsson M., Mallia G., Middlemiss D.S., Mackrodt W.C., Dovesi R., Orlando R. Struct. Bond. 113, 171 (2004)Corá F., Alfredsson M., Mallia G., Middlemiss D.S., Mackrodt W.C., Dovesi R., Orlando R. Struct. Bond. 113, 171 (2004)Evarestov R.A. Quantum Chemistry of Solids, Springer-Verlag, Heidelberg (2007)Evarestov R.A. Quantum Chemistry of Solids, Springer-Verlag, Heidelberg (2007)Corá F. Mol. Phys. 103, 2483 (2005)Corá F. Mol. Phys. 103, 2483 (2005)Mackrodt W.C., Harrison N.M., Saunders V.R., Allan N.L., Towler M.D., Aprá E., Dovesi R. Phylosoph. Mag. A 68, 653 (1993)Mackrodt W.C., Harrison N.M., Saunders V.R., Allan N.L., Towler M.D., Aprá E., Dovesi R. Phylosoph. Mag. A 68, 653 (1993)www.tc.uni-koeln.de/PP/clickpse.en.htmlwww.tc.uni-koeln.de/PP/clickpse.en.htmlMallia G., Orlando R., Roetti C., Ugliengo P., Dovesi R. Phys. Rev. B 63, 235102 (2011)Mallia G., Orlando R., Roetti C., Ugliengo P., Dovesi R. Phys. Rev. B 63, 235102 (2011)Gardner J.S., Gingras M.J.P., Greedan J.E. Rev. Mod. Phys. 82, 53 (2010)Gardner J.S., Gingras M.J.P., Greedan J.E. Rev. Mod. Phys. 82, 53 (2010)Troyanchuk I.O. Inorg. Mater. 26, 182 (1990)Troyanchuk I.O. Inorg. Mater. 26, 182 (1990)Soderholm L., Greedan J.E. Mat. Res. Bull. 17, 707 (1982)Soderholm L., Greedan J.E. Mat. Res. Bull. 17, 707 (1982)Ohama T., Yasuoka H., Isobe M., Ueda Y. J. Phys. Soc. Jap. 66, 3008 (1997)Ohama T., Yasuoka H., Isobe M., Ueda Y. J. Phys. Soc. Jap. 66, 3008 (1997)Ohama T., Isobe M., Ueda Y. J. Phys. Soc. Jap. 69, 1574 (2000)Ohama T., Isobe M., Ueda Y. J. Phys. Soc. Jap. 69, 1574 (2000)Takeda H., Itoh M., Sakurai H. Phys. Rev. B 86, 174405 (2012)Takeda H., Itoh M., Sakurai H. Phys. Rev. B 86, 174405 (2012)Stone N.J. Atomic Data and Nuclear Data Table 111-112, 1-28 (2016)Stone N.J. Atomic Data and Nuclear Data Table 111-112, 1-28 (2016)Ichikawa H., Kano L., Saitoh M., Miyahara S., Takeda M., Hirota K. J. Phys. Soc. Jap. 74, 1020 (2005)Ichikawa H., Kano L., Saitoh M., Miyahara S., Takeda M., Hirota K. J. Phys. Soc. Jap. 74, 1020 (2005)

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