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Electronic structures and ferroelectric properties of ABi2Ta2O9 (A=Ca, Sr, and Ba) by Meng-Qiu Cai; Zhen Yin; Ming-Sheng Zhang is a Physics and Astronomy article available to read on EtoBox.

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The electronic structures of ABi 2 Ta 2 O 9 (AZCa, Sr, and Ba) were calculated by using first-principles under optimized structure. As the size of A-site cation decreases from that of Ba 2C to Ca 2C , the band-gap between O 2p and Ta 5d increases from 2.0 to 2.9 eV, which responses to the stronger orbital hybridizations between Ta 5d and O 2p orbits favoring improvement of the ferroelectric property, decrease in leakage current, and increase in both spontaneous polarization and Curie temperature by the structural distortion. In contrast to CaBi 2 Ta 2 O 9 and SrBi 2 Ta 2 O 9 , the hybridization between Ba 5p orbits and O 2p orbits in BaBi 2 Ta 2 O 9 has better structural stability.

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Author

Meng-Qiu Cai; Zhen Yin; Ming-Sheng Zhang

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0038-1098)

Published

2005

Language

EN

Field

Physics and Astronomy (Physical Sciences)