Waghmare, Umesh ; Sluiter, Marcel H. F. ; Kimura, Teiichi ; Goto, Takashi ; Kawazoe, Yoshiyuki (2004) A lead-free high-TC ferroelectric BaTi2O5: a first-principles study Applied Physics Letters, 84 (24). pp. 4917-4919. ISSN 0003-6951
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Official URL: http://apl.aip.org/resource/1/applab/v84/i24/p4917...
Related URL: http://dx.doi.org/10.1063/1.1757021
Abstract
Previous experimental indications of ferroelectricity with Curie temperature (TC) of 747 K in BaTi2O5 are confirmed through assessment of its structural stability and estimation of its spontaneous polarization using first-principles density functional theory calculations. The present work establishes that the polarization is observed along b axis only and determines its structural origin with calculations of the Born effective charges. We find its piezoelectric response is comparable to that of PbTiO3, which with its high TC and nonperovskite structure should open up possibilities for new lead-free ferroelectric materials.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| Keywords: | Barium Compounds; Ferroelectric Materials; Ferroelectricity; Dielectric Polarisation; Density Functional Theory; Crystal Structure; Ferroelectric Curie Temperature |
| ID Code: | 59415 |
| Deposited On: | 06 Sep 2011 05:28 |
| Last Modified: | 18 May 2016 09:59 |
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