THE IMPACT OF ACCEPTOR DOPANT MAGNESIUM AND OXYGEN VACANCY DEFECTS ON THE LATTICE OF BARIUM STRONTIUM TITANATE

Authors: SAAL, J.¹; ANDELM, J.²; NOTHWANG, W.D.²; COLE, M.W.²

Source: Integrated Ferroelectrics, Volume 101, Number 1, 2008 , pp. 142-151(10)

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Abstract:

The effects of defects on the local and long range lattice parameters of barium strontium titanate were examined with ab-initio, density function theory (DFT) models, and the theoretical results were experimentally verified. Magnesium was examined as a B-site acceptor dopant in conjunction with oxygen vacancy defects. DFT results indicated that the lattice length between nearest titanium atoms would contract when magnesium was introduced onto the titanium site; however, the long-range titanium-titanium length would expand, resulting in an average lattice expansion for low magnesium dopant concentrations. Oxygen vacancies caused an expansion of the local lattice constant, the degree of which was influenced by the local strontium to barium ratio. The experimental results verified the generally observed theoretical trends.

Keywords: DFT; ab-initio; BST; magnesium oxide; oxygen vacancy

Document Type: Research article

DOI: http://dx.doi.org/10.1080/10584580802470868

Affiliations: 1: The Pennsylvania State University University Park, PA 2: U.S. Army Research Laboratory, Weapons and Materials Research Directorate, Aberdeen Proving Ground, MD, USA

Publication date: 2008-01-01

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