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First principles studies of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3) | | Narayani Choudhury
; R. E. Cohen
; Eric J. Walter
; | | Date: |
28 Aug 2005 | | Subject: | Materials Science | cond-mat.mtrl-sci | | Affiliation: | Bhabha Atomic Research Centre, India), R. E. Cohen (Carnegie Institution of Washington) and Eric J. Walter (College of William and Mary | | Abstract: | We 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. | | Source: | arXiv, cond-mat/0508661 | | Services: | Forum | Review | PDF | Favorites | |
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