Zhu Li, Strobel Timothy A, Cohen R E
Extreme Materials Initiative, Earth and Planets Laboratory, Carnegie Institution for Science, 5251 Broad Branch Road NW, Washington, D.C. 20015, USA.
Phys Rev Lett. 2020 Sep 18;125(12):127601. doi: 10.1103/PhysRevLett.125.127601.
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 ∼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.
通过第一性原理计算，我们预测了一种主体 - 客体笼形结构的轻质室温铁电碳硼骨架材料。这种铁电笼形材料，其组成为ScB₃C₃，与广泛使用的商业铁电体相比，具有高极化密度和低质量密度。分子动力学模拟表明，该材料在约370 K的适度高于室温的居里温度Tc下会出现自发极化，这意味着在室温下具有较大的磁化率以及可能较大的电热和压电常数。我们的发现为一类具有广泛潜在应用的新型铁电材料开辟了可能性。
