论文标题
预测延长的铁电覆盖物
Prediction of an Extended Ferroelectric Clathrate
论文作者
论文摘要
使用第一原理计算，我们预测宿主/客体外层结构中的轻质室温铁电碳框架。与广泛使用的商业铁电电子相比，这种铁电覆盖物具有成分SCB $ _3 $ _3 $ _3 $。分子动力学模拟显示自发极化，中等室内室内t $ _c的$ \ sim $ 370 K，这意味着在室温下易感性较大，可能是大型电气和压电常数。我们的发现为在广泛应用中具有潜力的新型铁电材料开辟了可能性。
Using first-principles calculations, we predict a lightweight room-temperature ferroelectric carbon-boron framework in a host/guest clathrate structure. This ferroelectric clathrate, with composition ScB$_3$C$_3$, exhibits high polarization density and low mass density compared with widely used commercial ferroelectrics. Molecular dynamics simulations show spontaneous polarization with a moderate above-room-temperature T$_c$ of $\sim$370 K, which implies large susceptibility and possibly large electrocaloric and piezoelectric constants at room temperature. Our findings open the possibility for a new class of ferroelectric materials with potential across a broad range of applications.
