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Pressure dependence of the phonon spectrum in BaTiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>polytypes studied by<i>ab initio</i>calculations
We report the first principles investigations on the phonons of three polytypes of BaTiO${}_{3}$ (BTO): paraelectric (PE) cubic $Pm\overline{3}m$ and two ferroelectric (FE) phases, tetragonal $P$4$mm$ and rhombohedral $R$3$m$. The phonon frequencies were calculated using various exchange-correlation functionals, including density functional theory, Hartree-Fock approximation, and their hybrids were reviewed. The …