mriselMagnetic Resonance in SolidsMagnetic Resonance in Solids2072-5981Kazan Federal University10.26907/mrsej-19406mrisel-68Research ArticleСтатьиPhonon spectrum of Nd2Zr2O7 crystal: ab initio calculationChernyshevV. A.

Mira 19, Ekaterinburg 620002

Ural Federal UniversityRussian Federation201906062019214SPECIAL ISSUE dedicated to Boris Z. Malkin's 80th birthday19406 (11 pp.)Copyright © Chernyshev V.A., 20242024Chernyshev V.A.Chernyshev V.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/68

Crystal structure and phonon spectrum of rare-earth pyroclore oxide Nd2Zr2O7 were studied within the framework of density functional theory and MO LKAO approach. The calculations were performed by using hybrid functionals that take into account both local and nonlocal (at the Hartree-Fock formalism) exchanges. Calculations were performed with the functionals PBESOL0 and PBE0. The fundamental vibration frequencies of Nd2Zr2O7 were calculated. The calculations were performed in the CRYSTAL17 program designed to simulate periodic structures.

phonon spectrumDFThybrid functionalspyrochloresThis study was supported by the Ministry of Education and Science of the Russian Federation (project No. 3.9534.2017/8.9).ReferencesHatnean M.C., Decorse C., Lees M.R., Petrenko O.A., Balakrishnan G. Crystals 6, 79 (2016)Hatnean M.C., Decorse C., Lees M.R., Petrenko O.A., Balakrishnan G. Crystals 6, 79 (2016)Hatnean M., Lees M.R., Petrenko O.A., Keeble D.S., Balakrishnan G., Gutmann M.J., Klekovkina V.V., Malkin B.Z. Phys. Rev. B 91, 174416 (2015)Hatnean M., Lees M.R., Petrenko O.A., Keeble D.S., Balakrishnan G., Gutmann M.J., Klekovkina V.V., Malkin B.Z. Phys. Rev. B 91, 174416 (2015)Tao F., David C., Danyu J., Jinfeng X., Jianlin S. Appl. Phys. Lett. 98, 151105 (2011)Tao F., David C., Danyu J., Jinfeng X., Jianlin S. Appl. Phys. Lett. 98, 151105 (2011)Malkin B.Z, Lummen T.T., van Loosdrecht P.H., Dhalenne G., Zakirov A.R. J. Phys. Cond. Mat. 22, 276003 (2010)Malkin B.Z, Lummen T.T., van Loosdrecht P.H., Dhalenne G., Zakirov A.R. J. Phys. Cond. Mat. 22, 276003 (2010)Xu J., Anand V.K., Bera A.K., Frontzek M., Abernathy D., Casati N., Siemensmeyer K., Lake B. Phys. Rev. B 92, 224430 (2015)Xu J., Anand V.K., Bera A.K., Frontzek M., Abernathy D., Casati N., Siemensmeyer K., Lake B. Phys. Rev. B 92, 224430 (2015)Popov V.V., Menushenkov A., Gaynanov B.R., Zubavichus Y.V., Svetogorov R.D., Yastrebtsev A.A., Pisarev A.A., Arzhatkina L.A., Ponkratov K.V. J. Phys.: Conf. Ser. 941, 012079 (2017)Popov V.V., Menushenkov A., Gaynanov B.R., Zubavichus Y.V., Svetogorov R.D., Yastrebtsev A.A., Pisarev A.A., Arzhatkina L.A., Ponkratov K.V. J. Phys.: Conf. Ser. 941, 012079 (2017)Shimamura K., Arima T., Idemitsu K., Inagaki Y. Int. J. Thermophysics 28, 1074 (2007)Shimamura K., Arima T., Idemitsu K., Inagaki Y. Int. J. Thermophysics 28, 1074 (2007)Subramanian M., Aravamudan G., Rao G.S. Progr. Sol. St. Chem. 15, 55 (1983)Subramanian M., Aravamudan G., Rao G.S. Progr. Sol. St. Chem. 15, 55 (1983)Klee W.E., Weitz G. J. Inorg. Nucl. Chem. 31, 2367 (1969)Klee W.E., Weitz G. J. Inorg. Nucl. Chem. 31, 2367 (1969)Kong L., Karatchevtseva I., Gregg D.J., Blackford M.G., Holmes R., Triani G. J. Eur. Ceramic Soc. 33, 3273 (2013)Kong L., Karatchevtseva I., Gregg D.J., Blackford M.G., Holmes R., Triani G. J. Eur. Ceramic Soc. 33, 3273 (2013)Banerji A., Mandal B.P., Sairam T.N., Tyagi A.K. Sol. State Comm. 151, 321 (2011)Banerji A., Mandal B.P., Sairam T.N., Tyagi A.K. Sol. State Comm. 151, 321 (2011)Sattonnay G., Sellami N., Thome L., Legros C., Grygiel C., Monnet I., Jagielski J., Jozwik-Biala I., Simon P. Acta Materialia 61, 6492 (2013)Sattonnay G., Sellami N., Thome L., Legros C., Grygiel C., Monnet I., Jagielski J., Jozwik-Biala I., Simon P. Acta Materialia 61, 6492 (2013)Shimamura K., Arima T., Idemitsu K., Inagak Y. Int. J. Thermophys. 28, 1074 (2007)Shimamura K., Arima T., Idemitsu K., Inagak Y. Int. J. Thermophys. 28, 1074 (2007)Kaliyaperumal C., Sankarakumar A., Palanisamy J., Paramasivam T. Materials Lett. 228, 493 (2018)Kaliyaperumal C., Sankarakumar A., Palanisamy J., Paramasivam T. Materials Lett. 228, 493 (2018)Mustafa G.M., Saleem M., Atiq S., Riaz S., Saadat A., Siddiqi S.A., Naseem S. J. Saudi Chem. Soc. 23, 397 (2019)Mustafa G.M., Saleem M., Atiq S., Riaz S., Saadat A., Siddiqi S.A., Naseem S. J. Saudi Chem. Soc. 23, 397 (2019)Gupta S., Sudarshan K., Ghosh P.S., Srivastava A.P., Bevara S., Pujari P.K., Kadam R.M. J. Mater. Chem. C 4, 4988 (2016)Gupta S., Sudarshan K., Ghosh P.S., Srivastava A.P., Bevara S., Pujari P.K., Kadam R.M. J. Mater. Chem. C 4, 4988 (2016)Perdew J.P., Ernzerhof M., Burke K. J. Chem. Phys. 105, 9982 (1996)Perdew J.P., Ernzerhof M., Burke K. J. Chem. Phys. 105, 9982 (1996)Dovesi R., Saunders V.R., Roetti C., Orlando R., Zicovich-Wilson C.M., Pascale F., Civalleri B., Doll K., Harrison N.M., Bush I.J., D'Arco P., Llunel M., Causa M., Noel Y., Erba A., Casassa S. CRYSTAL17. User's Manual (2018) http://www.crystal.unito.it/Manuals/crystal17.pdfDovesi R., Saunders V.R., Roetti C., Orlando R., Zicovich-Wilson C.M., Pascale F., Civalleri B., Doll K., Harrison N.M., Bush I.J., D'Arco P., Llunel M., Causa M., Noel Y., Erba A., Casassa S. CRYSTAL17. User's Manual (2018) http://www.crystal.unito.it/Manuals/crystal17.pdfDovesi R., Erba A., Orlando R., Zicovich-Wilson C.M., Civalleri B., Maschio L., Rerat M., Casassa S., Baima J., Salustro S., Kirtman B. Comp. Mol. Sci. 8, e1360 (2018)Dovesi R., Erba A., Orlando R., Zicovich-Wilson C.M., Civalleri B., Maschio L., Rerat M., Casassa S., Baima J., Salustro S., Kirtman B. Comp. Mol. Sci. 8, e1360 (2018)Evarestov R.A., Bandura A.V., Aleksandrov V.E. Phys. Sol. St. 47, 2248 (2005)Evarestov R.A., Bandura A.V., Aleksandrov V.E. Phys. Sol. St. 47, 2248 (2005)Medvedev M.G., Bushmarinov I.S., Sun J., Perdew J.P., Lyssenko K.A. Phys. Sol. St. 355, 49 (2017)Medvedev M.G., Bushmarinov I.S., Sun J., Perdew J.P., Lyssenko K.A. Phys. Sol. St. 355, 49 (2017)Chernyshev V.A., Petrov V.P., Nikiforov A.E., Agzamova P.A., Avram N.M. Opt. Mater. 72, 565 (2017)Chernyshev V.A., Petrov V.P., Nikiforov A.E., Agzamova P.A., Avram N.M. Opt. Mater. 72, 565 (2017)Peintinger M.F. Oliveira D.V., Bredow T. J. Comp. Chem. 34, 451 (2012)Peintinger M.F. Oliveira D.V., Bredow T. J. Comp. Chem. 34, 451 (2012)CRYSTAL website: http://www.crystal.unito.it/index.phpCRYSTAL website: http://www.crystal.unito.it/index.phpValenzano L., Civalleri B., Chavan S., Bordiga S., Nilsen M., Jakobsen S., Lillerud K.P., Lamberti C. Chem. Mater. 23, 1700 (2011)Valenzano L., Civalleri B., Chavan S., Bordiga S., Nilsen M., Jakobsen S., Lillerud K.P., Lamberti C. Chem. Mater. 23, 1700 (2011)Dolg M., Stoll H., Savin A., Preuss H. Theor. Chim. Acta 75, 173 (1989)Dolg M., Stoll H., Savin A., Preuss H. Theor. Chim. Acta 75, 173 (1989)Dolg M., Stoll H., Preuss H. Chem. Mater. 85, 441 (1993)Dolg M., Stoll H., Preuss H. Chem. Mater. 85, 441 (1993)Yang J., Dolg M. Theor. Chem. Acc. 113, 212 (2005)Yang J., Dolg M. Theor. Chem. Acc. 113, 212 (2005)Weigand A., Cao X.,Yang J., Dolg M. Theor. Chem. Acc. 126, 117 (2009)Weigand A., Cao X.,Yang J., Dolg M. Theor. Chem. Acc. 126, 117 (2009)http://www.tc.unihttp://www.tc.uniMaschio L., Kirtman B., Orlando R., Rerat M. J. Chem. Phys. 137, 204113 (2012)Maschio L., Kirtman B., Orlando R., Rerat M. J. Chem. Phys. 137, 204113 (2012)Maschio L., Kirtman B., Rerat M., Orlando R., Dovesi R. J. Chem. Phys. 139, 164101 (2013)Maschio L., Kirtman B., Rerat M., Orlando R., Dovesi R. J. Chem. Phys. 139, 164101 (2013)Maschio L., Kirtman B., Rerat M., Orlando R., Dovesi R. J. Chem. Phys. 139, 164102 (2013)Maschio L., Kirtman B., Rerat M., Orlando R., Dovesi R. J. Chem. Phys. 139, 164102 (2013)Orlando R., Lacivita V., Bast R., Ruud K. J. Chem. Phys. 132, 244106 (2010)Orlando R., Lacivita V., Bast R., Ruud K. J. Chem. Phys. 132, 244106 (2010)Dovesi R., Orlando R., Erba A., Zicovich-Wilson C.M., Civalleri B., Casassa S., Maschio L., Ferrabone M., Pierre M.D.L., D'Arco P., Noel Y., Causa M., Rerat M., Kirtman B. Int. J. Quant. Chem. 114, 1287 (2014)Dovesi R., Orlando R., Erba A., Zicovich-Wilson C.M., Civalleri B., Casassa S., Maschio L., Ferrabone M., Pierre M.D.L., D'Arco P., Noel Y., Causa M., Rerat M., Kirtman B. Int. J. Quant. Chem. 114, 1287 (2014)Prosandeev S., Waghmare U., Levin I., Maslar J. Phys. Rev. B 71, 214307 (2005)Prosandeev S., Waghmare U., Levin I., Maslar J. Phys. Rev. B 71, 214307 (2005)Wu Z., Zhao E., Xiang H., Hao X., Liu X., Meng J. Phys. Rev. B 76, 054115 (2007)Wu Z., Zhao E., Xiang H., Hao X., Liu X., Meng J. Phys. Rev. B 76, 054115 (2007)

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