Pressure-induced ferroelectric phase of LaMoN3

Churen Gui, S. Dong
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Abstract

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, $80.3$ $\mu$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.
LaMoN3的压力诱导铁电相
氮化钙钛矿作为氧化物类似物被认为具有优异的性能,甚至由于其共价特性在特定领域具有更好的性能。然而,到目前为止,氮化钙钛矿的报道非常有限。在这项工作中,氮化钙钛矿LaMoN $_3$已经系统地研究了第一线原理计算。最有趣的物理性质是它的铁电相$R3c$,它可以在中等静水压力($\sim1.5$ GPa)下稳定,并且在环境条件下可能保持亚稳定。它的铁电极化相当大,$80.3$$\mu$ C/cm $^2$,受Mo $^{6+}$的名义$4d^0$规则驱动,Mo的$4d$轨道和N的$2p$轨道之间的共价杂化很强。我们的计算不仅预测了一种性能优异的新型铁电材料,而且对功能氮化物的压力工程研究具有重要意义。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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