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arXiv 2306.17153cond-mat.mes-hall

二维三角烯晶体中的破缺对称磁相

Broken-symmetry magnetic phases in two-dimensional triangulene crystals

G. Catarina, J. C. G. Henriques, A. Molina-Sánchez, A. T. Costa, J. Fernández-Rossier

AI总结:

该研究结合Hubbard模型与DFT计算,揭示二维中心/非中心对称三角烯晶体的破缺对称反铁磁/亚铁磁相,解释[4,4]三角烯平带态密度特征,验证自旋波谱与Heisenberg模型的一致性。

摘要:

我们结合Hubbard模型与密度泛函理论(DFT)计算,提出了二维三角烯晶体磁相的综合理论,研究对象涵盖中心对称与非中心对称三角烯晶体。在所有情形中,DFT与平均场Hubbard模型均预测:中心对称晶体会出现破缺对称的反铁磁相,非中心对称晶体则出现亚铁磁相。这其中包含[4,4]三角烯晶体这一特殊情况,其非相互作用能带具有带隙,且价带与导带均为平带。我们阐明,近期通过扫描隧道光谱测得的这些能带的局域态密度之间缺乏对比度的现象,是破缺对称奈耳态阻碍分子间杂化的自然结果。我们还利用无规相近似计算了这些晶体(包括近期合成的[4,4]三角烯晶体)的自旋波谱,计算结果与基于晶胞多组态计算推导的Heisenberg自旋模型的预测高度吻合。我们得出结论:实验结果与反铁磁有序相一致,其中每个三角烯都保持着孤立体系时被预测的自旋值。

英文摘要:

We provide a comprehensive theory of magnetic phases in two-dimensional triangulene crystals, using both Hubbard model and density functional theory (DFT) calculations. We consider centrosymmetric and non-centrosymmetric triangulene crystals. In all cases, DFT and mean-field Hubbard model predict the emergence of broken-symmetry antiferromagnetic (ferrimagnetic) phases for the centrosymmetric (non-centrosymmetric) crystals. This includes the special case of the [4,4]triangulene crystal, whose non-interacting energy bands feature a gap with flat valence and conduction bands. We show how the lack of contrast between the local density of states of these bands, recently measured via scanning tunneling spectroscopy, is a natural consequence of a broken-symmetry Néel state that blocks intermolecular hybridization. Using random phase approximation, we also compute the spin wave spectrum of these crystals, including the recently synthesized [4,4]triangulene crystal. The results are in excellent agreement with the predictions of a Heisenberg spin model derived from multi-configuration calculations for the unit cell. We conclude that experimental results are compatible with an antiferromagnetically ordered phase where each triangulene retains the spin predicted for the isolated species.

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