论文标题

Anharmonicity揭示了单层VSE $ _2 $中电荷密度波订单的可调性

Anharmonicity reveals the tunability of the charge density wave orders in monolayer VSe$_2$

论文作者

Fumega, Adolfo O., Diego, Josu, Pardo, V., Blanco-Canosa, S., Errea, Ion

论文摘要

VSE $ _2 $是一种分层化合物,由于其靠近铁磁状态而引起了极大的关注,该状态被电荷密度波(CDW)阶段所消退。在单层极限中,无关的实验报告了不同的CDW顺序,其过渡温度在130至220 K范围内,使该单层非常有争议。在这里,我们在单层VSE $ _2 $中执行第一原理,以估算CDW顺序和相应的过渡温度,以单层VSE $ _2 $计算。我们的分析解决了以前的实验矛盾,因为我们揭示了单层VSE $ _2 $开发了与$ \ sqrt {3} \ times \ sqrt {7} $相关的两个独立的电荷密度波订单,而$ 4 \ $ 4 \ $ 4 \ times 4 $ Modulations竞争因应变功能而竞争。实际上,晶格参数中只有1.5%的微小变化足以稳定一个阶或另一个阶,这表明CDW阶依赖于底物。预测的CDW温度与应变依赖性,其值约为220 K,与实验良好一致。此外,我们分析了外部Lennard-Jones相互作用对CDW的影响。我们表明,这些可以与非谐调一起抑制CDW命令。在单层VSE $ _2 $的特殊情况下,这可能会引起铁磁顺序的出现。

VSe$_2$ is a layered compound that has attracted great attention due to its proximity to a ferromagnetic state that is quenched by the presence of a charge density wave (CDW) phase. In the monolayer limit, unrelated experiments have reported different CDW orders with transition temperatures in the range of 130 to 220 K, making this monolayer very controversial. Here we perform first-principles non-perturbative anharmonic phonon calculations in monolayer VSe$_2$ in order to estimate the CDW order and the corresponding transition temperature. Our analysis solves previous experimental contradictions as we reveal that monolayer VSe$_2$ develops two independent charge density wave orders associated to $\sqrt{3} \times \sqrt{7}$ and $4 \times 4$ modulations that compete as a function of strain. In fact, tiny variations of only 1.5% in the lattice parameter are enough to stabilize one order or the other, which underlines that the CDW order becomes substrate-dependent. The predicted CDW temperature is strain-dependent and has a value of around 220 K, in good agreement with experiments. Moreover, we analyze the impact of external Lennard-Jones interactions on the CDW. We show that these can act together with the anharmonicity to suppress the CDW orders. In the particular case of monolayer VSe$_2$, this may give rise to the emergence of a ferromagnetic order.

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