Physics of the Solid State
To authors
Volumes and Issues
- 2023
- 2022
Phonon spectrum of La2Ge2O7: ab initio calculation
Chernyshev V.A.
1, Petrov V.P.
1
1Ural Federal University after the first President of Russia B.N. Yeltsin, Yekaterinburg, Russia
Email: vladimir.chernyshev@urfu.ru
Within the framework of the density functional theory ab initio calculation of the crystal structure, phonon spectrum, and elastic properties of lanthanum germanate La2Ge2O7 with a triclinic structure (sp. gr. P 1, no. 2) was carried out. The frequencies and types of fundamental modes are determined. From the analysis of the displacement vectors obtained from the calculation, the degree of participation of ions in each mode was determined. The calculations were performed for the first time. Experimental data on the IR and Raman spectra, as well as the elastic constants of La2Ge2O7, are absent in the scientific press. We used the CRYSTAL17 program designed for ab initio calculations of periodic structures within the framework of the MO LCAO approach. Keywords: rare-earth germanates, phonons, elastic constants, hybrid functionals.
- G. Bocquillon, C. Chateau, J. Loriers. In: Proceed. 14th Rare Earth Res. Conf. / Eds G.J. Mc Carthy, J.J. Rhyne, H.B. Silber. Plenum Publishing Corporation, N. Y. (1980)
- E. Morosan, J.A. Fleitman, Q. Huang, J.W. Lynn, Y. Chen, X. Ke, M.L. Dahlberg, P. Schiffer, C.R. Craley, R.J. Cava. Phys. Rev. B 77, 22, 224423 (2008)
- Q. Li, S. Zhang, W. Lin, W. Li, Y. Li, Z. Mu, F. Wu. Spectrochim. Acta A 228, 117755 (2020)
- K. Stadnicka, A.M. Glazer, M. Koralewski, B.M. Wanklyn. J. Phys. Condens. Matter 2, 22, 4795 (1990)
- I. Yaeger, R. Shuker, B.M. Wanklyn. Phys. Status Solidi B 104, 2, 621 (1981)
- L.N. Demyanets, A.N. Lobachev, G.A. Emelchenko. Germanaty redkozemelnykh elementov. Nauka, M. (1980). 152 p. (in Russian)
- Yu.I. Smolin, Yu.F. Shepelev, T.V. Upatova. Dokl. AN SSSR 187, 2, 322 (1969). (in Russian)
- J. Yang, M. Shahid, M. Zhao, J. Feng, C. Wan, W. Pan. J. Alloys. Compd. 663, 834 (2016)
- Materials Project. Electronic source. Available at: https://materialsproject.org/materials/mp-621945/\#
- Materials Project. Electronic source. Available at: https://materialsproject.org/materials/mp-21532/\#
- J.P. Perdew, M. Ernzerhof, K. Burke. J. Chem. Phys. 105, 22, 9982 (1996)
- A.V. Arbuznikov. Zhurn. strukturn. khimii 48, 5 (2007). (in Russian)
- F. Cora. Mol. Phys. 103, 18, 2483 (2005)
- G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi. Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites. Unpublished work (2013). Electronic source. Available at: http://www.crystal.unito.it/Basis_Sets/tin.html
- Energy-consistent Pseudopotentials of the Stuttgart/Cologne Group. Electronic source. Available at: http://www.tc.uni-koeln.de/PP/clickpse.en.html
- Z.J. Wu, E.J. Zhao, H.P. Xiang, X.F. Hao, X.J. Liu, J. Meng. Phys. Rev. B 76, 5, 054115 (2007)
- D.V. Korabelnikov, Yu.N. Zhuravlev. FTT 58, 6, 1129 (2016). (in Russian)
- S.I. Ranganathan, M. Ostoja-Starzewski. Phys. Rev. Lett. 101, 5, 055504 (2008)
- X.Q. Chen, H.Y. Niu, D.Z. Li, Y.Y. Li. Intermetallics 19, 9, 1275 (2011)
- Y. Tian, B. Xu, Z. Zhao. Int. J. Refract. Met. Hard Mater. 33, 93 (2012).
Подсчитывается количество просмотров абстрактов ("html" на диаграммах) и полных версий статей ("pdf"). Просмотры с одинаковых IP-адресов засчитываются, если происходят с интервалом не менее 2-х часов.
Дата начала обработки статистических данных - 27 января 2016 г.