ISSN:
1662-8985
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
This paper reviews our systematic and exhaustive studies on the lead zirconate titanatedoped with dopants using ab initio density functional theory calculations in order to understand themechanisms behind the dopings. Different candidates of dopants were selected by screening theperiodical table of elements. In our studies, group VA, VIA elements (B-site donors), group IIAelements (A-site donors), group IIIB elements (B-site acceptors), and group VB elements (A-sitedonor, B-site acceptor/donors) are investigated as dopants in PZT. We found that there existdifferent mechanisms behind the improved ferroelectric properties, especially the fatigue behaviors.For donors doping, diluted oxygen vacancy concentration and reduced electronic suppression ofpolarization contribute to the fatigue-free behaviors of donor doped PZT. On the other hand, foracceptor doping, acceptor-oxygen-vacancy-acceptor clusters are energetically preferred, whichgreatly reduce the oxygen vacancy mobility and the domain pinning effects. We expect that thisstudy could provide important information for the experiments on PZT-based materials
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/01/40/transtech_doi~10.4028%252Fwww.scientific.net%252FAMR.32.53.pdf
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