Symmetry breaking in vanadium trihalides

IF 4.5 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY 2D Materials Pub Date : 2024-03-15 DOI:10.1088/2053-1583/ad3137

Luigi Camerano, Gianni Profeta

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Abstract

In the light of new experimental evidence we study the insulating ground state of the

3d2

-transition metal trihalides VX ₃ (X = Cl, I). Based on density functional theory with the Hubbard correction we systematically show how these systems host multiple metastable states characterised by different orbital ordering and electronic behaviour. Our calculations reveal the importance of imposing a precondition in the on site d density matrix and of considering a symmetry broken unit cell to correctly take into account the correlation effects in a mean field framework. Furthermore we ultimately found a ground state with the

a1g

orbital occupied in a distorted VX ₆ octahedra driven by an optical phonon mode.

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三卤化钒中的对称破缺

根据新的实验证据，我们研究了 3d2 过渡金属三卤化物 VX3（X = Cl，I）的绝缘基态。基于哈伯德校正的密度泛函理论，我们系统地展示了这些体系如何容纳多种具有不同轨道排序和电子行为特征的蜕变态。我们的计算揭示了在均值场框架中，在现场 d 密度矩阵中施加先决条件和考虑对称性破碎单元格以正确考虑相关效应的重要性。此外，我们最终发现了一种基态，其 a1g 轨道被光学声子模式驱动的扭曲 VX6 八面体占据。

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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来源期刊

2D Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

10.70

自引率

5.50%

发文量

138

审稿时长

1.5 months

期刊介绍： 2D Materials is a multidisciplinary, electronic-only journal devoted to publishing fundamental and applied research of the highest quality and impact covering all aspects of graphene and related two-dimensional materials.