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First-principles study of the difference in permittivity between Ba(Mg1 / 3Ta2 / 3)O3 and Ba(Mg1 / 3Nb2 / 3)O3

✍ Scribed by Yadong Dai; Guanghui Zhao; Liling Guo; Hanxing Liu

Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
738 KB
Volume
149
Category
Article
ISSN
0038-1098

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✦ Synopsis

This paper discusses the difference in permittivity at infrared frequencies between Ba(Mg 1/3 Ta 2/3 )O 3 (BMT) and Ba(Mg 1/3 Nb 2/3 )O 3 (BMN) based on a first-principles calculation. The permittivity, far-infrared and Raman spectra are successfully computed. Analysis of these results shows that the smaller amplitude of O in the low frequency mode E 2 u (BMT), which is caused by the larger polarizability of Ta 5+ , is the origin of the smaller permittivity of BMT.

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