WO $X_4$卤素的准一维铁电性和压电性
Quasi-one-dimensional ferroelectricity and piezoelectricity in WO$X_4$ halogens
摘要：
用第一性原理计算研究了一系列形成准一维链的氧四卤化物WO $X_4$（$X$：卤素元素）.详细讨论了其晶体结构、电子结构以及铁电和压电性能。群论分析表明，该族的铁电性起源于W的$d^0$轨道组态诱导的不稳定极性声子模$Γ_1^-$.发现它们的极化幅度与广泛使用的铁电钙钛矿相当。由于其准一维特性，链间畴壁能量密度低，导致松散耦合的铁电链。这对高密度铁电存储器是潜在的有益的：我们估计，这些化合物中的存储器密度的上限可以达到每平方英寸数百TB。
英文摘要：
A series of oxytetrahalides WO$X_4$ ($X$: a halogen element) that form quasi-one-dimensional chains is investigated using first-principles calculations. The crystal structures, electronic structures, as well as ferroelectric and piezoelectric properties are discussed in detail. Group theory analysis shows that the ferroelectricity in this family originates from an unstable polar phonon mode $Γ_1^-$ induced by the W's $d^0$ orbital configuration. Their polarization magnitudes are found to be comparable to widely used ferroelectric perovskites. Because of its quasi-one-dimensional characteristics, the inter-chain domain wall energy density is low, leading to loosely-coupled ferroelectric chains. This is potentially beneficial for high density ferroelectric memories: we estimate that the upper-limit of memory density in these compounds could reach hundreds of terabytes per square inch.
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