First principles studies of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3)

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dc.creatorChoudhury, Narayani
dc.creatorCohen, R. E.
dc.creatorWalter, Eric J.
dc.date2005-08-28
dc.date2006-03-20
dc.date.accessioned2026-07-07T06:41:39Z
dc.date.available2026-07-07T06:41:39Z
dc.descriptionWe report first principles density functional calculations of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3). Visualization of the Born charge tensors as charge ellipsoids have provided microscopic insights on the factors governing piezoelectric enhancements with polarization rotation. Several 15 and 30-atom ferroelectric and antiferroelectric supercells of PMN involving 1:2 and 1:1 chemical ordering have been studied. A cascading set of ferroelectric phonon instabilities lead to several low symmetry monoclinic structures. We find a ground state with a 15-atom unit cell with 1:2 chemical ordering along [111] with a monoclinic C2 structure.
dc.description12 pages, 4 figures and 5 animations. Animations available from Elsevier Gateway, Computational Materials Science Site online publications. Computational Materials Science (In Press). Computational Materials Science (In Press)
dc.identifierhttps://arxiv.org/abs/cond-mat/0508661
dc.identifierhttp://arxiv.org/abs/cond-mat/0508661
dc.identifierComputational Materials Science Vol. 37, 152-158 (2006)
dc.identifierdoi:10.1016/j.commatsci.2005.12.038
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/101745
dc.subjectMaterials Science
dc.titleFirst principles studies of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3)
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