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- W598976664 abstract "We investigate phonon transport in perovskite strontium titanate (SrTiO3) which is stable above its phase transition temperature (~105 K) by using first-principles molecular dynamics and anharmonic lattice dynamics. Unlike conventional ground-state-based perturbation methods that give imaginary phonon frequencies, the current calculation reproduces stable phonon dispersion relations observed in experiments. We find the contribution of optical phonons to overall lattice thermal conductivity is larger than 60%, markedly different from the usual picture with dominant contribution from acoustic phonons. The mode- and pseudopotential-dependence analysis suggests the strong attenuation of acoustic phonons transport originated from strong anharmonic coupling with the transversely-polarized ferroelectric modes." @default.
- W598976664 created "2016-06-24" @default.
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- W598976664 date "2015-06-08" @default.
- W598976664 modified "2023-10-01" @default.
- W598976664 title "Phonon transport in perovskite SrTiO3 from first principles" @default.
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