Symmetry breaking in vanadium trihalides

Abstract

In the light of new experimental evidence we study the insulating ground state of the $3d^2$-transition metal trihalides VX${}_3$ (X=Cl, I). Based on Density Functional Theory with the Hubbard correction (DFT$+U$) we systematically show how these systems host multiple metastable states characterized 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 $a_{1g}$ orbital occupied in a distorted VX${}_6$ octahedra driven by an optical phonon mode.

6 pages, 4 figures + supplementary

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• VI3 - a new layered ferromagnetic semiconductor
• Bulk properties of van-der-Waals hard ferromagnet VI3
• Electronic entanglement in late transition metal oxides
• Intrinsic magnetism in monolayer transition metal trihalides: a comparative study
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Cited by in corpus (7)

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• Multiferroic nematic d-wave altermagnetism driven by orbital-order on the honeycomb lattice
• Multicomponent magneto-orbital order and magneto-orbitons in monolayer VCl3
• Tailoring Robust Quantum Anomalous Hall Effect via Entropy-Engineering
• Electronic Energy Scales of Cr$X_3$ ($X$ = Cl, Br, and I) using High-resolution X-ray Scattering
• Emergent 3D Fermiology and Magnetism in an Intercalated Van der Waals System