Covalent-like bondings and abnormal formation of ferroelectric structures in binary ionic salts.
Covalent-like bondings and abnormal formation of ferroelectric structures in binary ionic salts.
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DOI：
10.1126/sciadv.adf8706
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发表时间：
2023-01-20
期刊：
影响因子：
13.6
通讯作者：
Wu, Menghao
中科院分区：
文献类型：
--
作者：
Dai, Yin;Wu, Menghao
In the Mooser-Pearson diagram, binary ionic compoundss form into nonpolar symmetrical structures with high coordination numbers, while wurtzite structures should appear in the covalent region. Their tetrahedral bonding configurations break the inversion symmetry, with polarizations almost unswitchable due to the high barriers of abrupt breaking and reformation of covalent bonds. Here, through first-principles calculations, we find some exceptional cases of highly ionic ferroelectric binary salts such as lithium halides, which may form into wurtzite structures with covalent-like sp3 bondings, and the origin of these abnormal formations is clarified. Their high polarizations induced by symmetry breaking are switchable, with much smoother switching pathway refrained from abrupt bond breaking due to the long-range feature of Coulomb interactions. These covalent-like ionic bondings do reduce not only their ferroelectric switching barriers but also the phase transition barriers between polar and nonpolar phases, rendering high performance in applications such as nonvolatile memory and energy storage. Some highly ionic ferroelectric salts forming into wurtzite structures with covalent-like bonding configurations are discovered.
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