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

Autor:	Yadong Dai, Hanxing Liu, Liling Guo, Guanghui Zhao
Rok vydání:	2009
Předmět:	Permittivity Infrared Chemistry Analytical chemistry Mineralogy Infrared spectroscopy General Chemistry Low frequency Condensed Matter Physics symbols.namesake Amplitude Polarizability Materials Chemistry symbols Raman spectroscopy
Zdroj:	Solid State Communications. 149:791-794
ISSN:	0038-1098
Popis:	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 u 2 (BMT), which is caused by the larger polarizability of Ta 5+ , is the origin of the smaller permittivity of BMT.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::cc16161f5f2d37908ed91f2f32d85506 https://doi.org/10.1016/j.ssc.2009.02.030 Zobrazit plný text záznamu Full Text from ScienceDirect