Within the framework of density functional theory, an ab initio calculation was carried out to study the crystal structure, phonon spectrum and elastic constants of a series of rare-earth germanates, including yttrium germanate R2Ge2O7 (R = Tb-Lu, Y) with tetragonal structure. The frequencies and types of fundamental vibrations as well as the intensities of the IR and Raman modes were determined. The degree of participation of ions in each mode was determined from the analysis of the displacement vectors obtained from the ab initio calculation. The calculations were performed for the first time. The corresponding experimental data for the entire series, with the exception of the IR and Raman spectra of yttrium germanate, are absent. The calculations made it possible to interpret and supplement available in the scientific articles results of measurements of the IR and Raman spectra of yttrium germanate Y2Ge2O7.
Translated title of the contributionSTRUCTURE AND LATTICE DYNAMICS OF TETRAGONAL GERMANATES R2GE2O7 (R=TB-LU, Y): AB INITIO CALCULATION
Original languageRussian
Pages (from-to)797-806
Number of pages10
JournalФизика твердого тела
Volume63
Issue number6
DOIs
Publication statusPublished - 2021

    GRNTI

  • 29.00.00 PHYSICS

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  • VAK List
  • Russian Science Citation Index

ID: 23008475