Ab initio linear response and frozen phonons for the relaxor
We report first principles density functional studies using plane wave basis sets and
pseudopotentials and all-electron linear augmented plane wave (LAPW) of the relative
stability of various ferroelectric and antiferroelectric supercells of PMN (Pb Mg 1∕ 3 Nb 2∕
3 O 3) for 1: 2 chemical ordering along [111] and [001]. We used linear response with
density functional perturbation theory as implemented in the code abinit to compute the Born
effective charges, electronic dielectric tensors, long wavelength phonon frequencies and …
pseudopotentials and all-electron linear augmented plane wave (LAPW) of the relative
stability of various ferroelectric and antiferroelectric supercells of PMN (Pb Mg 1∕ 3 Nb 2∕
3 O 3) for 1: 2 chemical ordering along [111] and [001]. We used linear response with
density functional perturbation theory as implemented in the code abinit to compute the Born
effective charges, electronic dielectric tensors, long wavelength phonon frequencies and …
Ab initio linear response and frozen phonons for the relaxor PMN (PbMg1/3Nb2/3O3)
N Choudhury, Z Wu, EJ Walter, RE Cohen - arXiv preprint cond-mat …, 2004 - arxiv.org
We report first principles density functional studies using plane wave basis sets and
pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative
stability of various ferroelectric and antiferroelectric supercells of PMN for 1: 2 chemical
ordering along [111] and [001]. We used linear response with density functional perturbation
theory (DFPT) as implemented in the code ABINIT to compute the Born effective charges,
electronic dielectric tensors, long wavelength phonon frequencies and LO-TO splittings. The …
pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative
stability of various ferroelectric and antiferroelectric supercells of PMN for 1: 2 chemical
ordering along [111] and [001]. We used linear response with density functional perturbation
theory (DFPT) as implemented in the code ABINIT to compute the Born effective charges,
electronic dielectric tensors, long wavelength phonon frequencies and LO-TO splittings. The …
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