作者
Rohit Batra, Tran Doan Huan, George A Rossetti Jr, Rampi Ramprasad
发表日期
2017/11/14
期刊
Chemistry of Materials
卷号
29
期号
21
页码范围
9102-9109
出版商
American Chemical Society
简介
Although dopants have been extensively employed to promote ferroelectricity in hafnia films, their role in stabilizing the responsible ferroelectric nonequilibrium Pca21 phase is not well understood. In this work, using first-principles computations, we investigate the influence of nearly 40 dopants on the phase stability in bulk hafnia to identify dopants that can favor formation of the polar Pca21 phase. Although no dopant was found to stabilize this polar phase as the ground state, suggesting that dopants alone cannot induce ferroelectricity in hafnia, Ca, Sr, Ba, La, Y, and Gd were found to significantly lower the energy of the polar phase with respect to the equilibrium monoclinic phase. These results are consistent with the empirical measurements of large remnant polarization in hafnia films doped with these elements. Additionally, clear chemical trends of dopants with larger ionic radii and lower electronegativity …
引用总数
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