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Please use this identifier to cite or link to this item: http://repository.li.mahidol.ac.th/dspace/handle/123456789/14374
Title: Crystal structure and cation off-centering in Bi(Mg <inf>1/2</inf>Ti <inf>1/2</inf>)O <inf>3</inf>
Authors: Malliga Suewattana
David J. Singh
Sukit Limpijumnong
Mahidol University
Oak Ridge National Laboratory
Suranaree University of Technology
Keywords: Materials Science;Physics and Astronomy
Issue Date: 13-Aug-2012
Citation: Physical Review B - Condensed Matter and Materials Physics. Vol.86, No.6 (2012)
Abstract: We investigate the structure of Bi(Mg 1/2 Ti 1/2 )O 3 using first-principles calculations. Electric field gradients are reported. The qualitative tilts of the perovskite octahedra are in accord with previously reported x-ray results, but we find significant differences in atomic positions. These amount to as much as 0.5, with the primary differences from the reported structure being the presence of substantial cation off-centerings both on the A site and on the B site in the calculated structure. Implications for this compound as the end point of a solid solution with a morphotropic phase boundary are discussed. © 2012 American Physical Society.
URI: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84865076622&origin=inward
http://repository.li.mahidol.ac.th/dspace/handle/123456789/14374
ISSN: 1550235X
10980121
Appears in Collections:Scopus 2011-2015

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