Open AccessФононный спектр La-=SUB=-2-=/SUB=-Zr-=SUB=-2-=/SUB=-O-=SUB=-7-=/SUB=-: ab initio расчет
Author(s) -
V. A. Chernyshev
Publication year - 2019
Publication title -
žurnal tehničeskoj fiziki
Language(s) - English
Resource type - Journals
eISSN - 1726-748X
pISSN - 0044-4642
DOI - 10.21883/os.2019.11.48511.337-18
Subject(s) - formalism (music) , linear combination of atomic orbitals , ab initio , phonon , raman spectroscopy , hybrid functional , density functional theory , ab initio quantum chemistry methods , force constant , atomic physics , materials science , physics , molecular physics , condensed matter physics , quantum mechanics , molecule , art , musical , basis set , visual arts
Crystal structure and phonon spectrum of La2Zr2O7 were studied within the framework of density functional theory and MO LKAO approach. The calculations were performed by using hybrid functionals that takes into account both local and nonlocal (in the Hartree–Fock formalism) exchange. The frequencies, types, and intensities of Raman and IR modes are determined. The elastic constants have been calculated too.The calculations were performed in the CRYSTAL17 program intended for simulating periodic structures in the MO LCAO approximation.