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. 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.
Translated title of the contributionPHONON SPECTRUM OF LA2GE2O7 : AB INITIO CALCULATION
Original languageRussian
Pages (from-to)1052-1065
Number of pages14
JournalФизика твердого тела
Volume64
Issue number8
DOIs
Publication statusPublished - 2022

    Level of Research Output

  • Russian Science Citation Index
  • VAK List

    GRNTI

  • 29.00.00 PHYSICS

ID: 30762555