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- W2962735926 abstract "Phonon frequencies at the ensuremath{Gamma}, $X$, $M$, and $R$ points of the Brillouin zone (BZ) in the cubic phase of Ba(Ti,Zr,Hf)O${}_{3}$ were calculated by the frozen phonon method using density functional theory with the hybrid exchange correlation functional PBE0. The calculations use linear combination of atomic orbitals basis functions as implemented in the crystal09 computer code. The Powell algorithm was applied for basis-set optimization. In agreement with experimental observations, the structural instability via soft modes was found only in BaTiO${}_{3}$. A good quantitative agreement was found between the theoretical and experimental phonon frequency predictions in BaTiO${}_{3}$ and BaZrO${}_{3}$. It is concluded that the hybrid PBE0 functional is able to predict correctly the structural stability and phonon properties in perovskites under consideration. The symmetry of phonons for nonzero k vector ($X$, $M$, and $R$ points of the BZ) is given for each calculated phonon frequency, and it will be useful for future comparison of the calculated results with the experimental data on neutron scattering (such data are absent at present)." @default.
- W2962735926 created "2019-07-30" @default.
- W2962735926 creator A5089372593 @default.
- W2962735926 date "2011-01-24" @default.
- W2962735926 modified "2023-10-17" @default.
- W2962735926 title "Hybrid density functional theory LCAO calculations on phonons in Ba(Ti,Zr,Hf)<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>" @default.
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- W2962735926 doi "https://doi.org/10.1103/physrevb.83.014105" @default.
- W2962735926 hasPublicationYear "2011" @default.
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