| 12 | Point-defect-driven flattened polar phonon bands in fluorite ferroelectrics显示文摘The scale-free ferroelectric polarization of fluorite MO_(2)(M=Hf,Zr)due to flat polar phonon bands are promising for nonvolatile memories.Defects are also widely introduced to improve the emergent ferroelectricity.However,their roles are still not fully understood at the atomic-level.Here,we report a significant effect of point-defect-driven flattening of polar phonon bands with more polar modes and polarization contribution in doped MO_(2).The polar phonon bands in La-doped MO_(2)(M=Hf,Zr)can be significantly flattened,compared with pure ones.However,the lower energy barrier with larger polarization of VO-only doped MO_(2) compared with La-doped cases suggest that VO and local lattice distortion should be balanced for high-performance fluorite ferroelectricity.The work is believed to bridge the relation between point defects and the generally enhanced induced ferroelectricity in fluorite ferroelectrics at the atomic-level and inspire their further property optimization via defect-engineering. | Pu Ai Fengjun Yan Wen Dong Shi Liu Junlei Zhao Kan-Hao Xue Syed Ul Hasnain Bakhtiar Yilong Liu Qi Ma Ling Miao Mengyuan Hua Guangzu Zhang Shenglin Jiang Wei Luo Qiuyun Fu | 2023 | npj Computational Materials2023，，1： | 0 |
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