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  Visualizing electronic structure changes across an antiferroelectric phase transition: Pb2MgWO6

Seshadri, R., Baldinozzi, G., Felser, C., & Tremel, W. (1999). Visualizing electronic structure changes across an antiferroelectric phase transition: Pb2MgWO6. Journal of Materials Chemistry, 9(10), 2463-2466. doi:10.1039/a904408f.

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 Creators:
Seshadri, Ram1, Author
Baldinozzi, Guido1, Author
Felser, Claudia2, Author              
Tremel, Wolfgang1, Author
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1external, ou_persistent22              
2External Organizations, ou_persistent22              

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 Abstract: Pb2MgWO6 is an ordered perovskite or elpasolite that undergoes a phase transition from a cubic paraelectric phase to an orthorhombic antiferroelectric phase below 310 K. Through an analysis of the electronic structures of both the high and low temperature phases using high level band structure methods, the nature of the changes in the bonding across the phase transition has been examined. The key stereochemical role of the lone pairs on the lead atoms has been examined by use of the Electron Localization Function. While the lone pairs on the lead atoms are smeared out by the near octahedral symmetry of the lead sites in the high temperature phase, at low temperatures they localize into the traditional lobes. These changes have been visualized.

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 Dates: 1999-10-01
 Publication Status: Published in print
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 Rev. Type: -
 Identifiers: ISI: 000083006900033
DOI: 10.1039/a904408f
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Title: Journal of Materials Chemistry
Source Genre: Journal
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Publ. Info: Cambridge, UK : Royal Society of Chemistry
Pages: - Volume / Issue: 9 (10) Sequence Number: - Start / End Page: 2463 - 2466 Identifier: ISSN: 0959-9428
CoNE: https://pure.mpg.de/cone/journals/resource/954925273429