论文标题
压力诱导的兰蒙的铁电相$ _3 $
Pressure-induced ferroelectric phase of LaMoN$_3$
论文作者
论文摘要
氮化物钙钛矿应该表现出出色的特性作为氧化物类似物，甚至在特定领域的性能中甚至可能具有更好的性能。但是，到目前为止，已经报道了非常有限的氮化物钙钛矿。在这项工作中，第一原理计算对硝酸盐钙钛矿lamon $ _3 $进行了系统的研究。最有趣的物理特性是其铁电$ R3C $相位，可以在适度的静水压力（$ \ sim1.5 $ gpa）下稳定，并且在环境条件下可能保持元稳定。它的铁电极化非常大，$ 80.3 $ $ $ $ $ c/cm $^2 $，由名义$ 4D^0 $ MO $ $ $^{6+} $的规则驱动，MO的$ 4D $和N的$ 2P $ Orbitals之间的共价杂交非常强。我们的计算不仅可以预测具有突出特性的新型铁电材料，而且还鼓励了对功能氮化物的压力工程的更多研究。
Nitride perovskites are supposed to exhibit excellent properties as oxide analogues and may even have better performance in specific fields for their more covalent characters. However, till now, very limited nitride perovskites have been reported. In this work, a nitride perovskite LaMoN$_3$ has been systematically studied by first-principles calculations. The most interesting physical property is its ferroelectric $R3c$ phase, which can be stabilized under a moderate hydrostatic pressure ($\sim1.5$ GPa) and probably remain meta-stable under the ambient condition. Its ferroelectric polarization is considerable large, $80.3$ $μ$C/cm$^2$, driven by the nominal $4d^0$ rule of Mo$^{6+}$, and the covalent hybridization between Mo's $4d$ and N's $2p$ orbitals is very strong. Our calculation not only predicts a new ferroelectric material with prominent properties, but also encourages more studies on pressure engineering of functional nitrides.
