Structure and Lattice Dynamics of La2Zr2O7 Crystal: Ab Initio Calculation

  • V. A. ChernyshevEmail author
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 11622)


Crystal structure and phonon spectrum of rare-earth zirconate La2Zr2O7 as well as the whole row R2Zr2O7 (R = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) 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 most used functionals B3LYP and PBE0. The calculations were also carried out with the functional PBESOL0. The fundamental vibration frequencies of R2Zr2O7 were calculated. The calculations were performed in the CRYSTAL17 program designed to simulate periodic structures.


Phonon spectrum Ab initio DFT Hybrid functionals 



This study was supported by the Ministry of Education and Science of the Russian Federation (project no. 3.9534.2017/8.9).


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© Springer Nature Switzerland AG 2019

Authors and Affiliations

  1. 1.Ural Federal UniversityEkaterinburgRussia

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