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Electronic and magnetic ground states of 112 grain boundary in graphene in the extended Hubbard model

2025/07/13 by Dayasindhu Dey, Jana, Sishir, Dey, Dayasindhu +6
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el) #Surface and Thin Film Phenomena

paper · pdf · doi:10.48550/arxiv.2507.09502

openalex publication_date 2025/07/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We study the ground state phase diagram of the extended Hubbard model in a half-filled 5/7 skewed ladder, which is topologically equivalent to a \112\ grain boundary in graphene and related systems. Using the mean-field method, we identify various electronic and magnetic phases in the U-V plane, by calculating the site charge and spin densities. The electronic phases include partially charge-ordered metal or insulator, and fully charge-ordered insulator. The different magnetic phases of the model are non-magnet, spin density wave, spin split compensated ferrimagnet or partial antiferromagnet. Analysis of the electronic band structure reveals that the partially charge-ordered compensated ferrimagnetic phase exhibits spin polarisation, which can be quite interesting for spintronics applications. We also compute the polarisation as a function of U using the Berry phase formalism and show that the system exhibits multiferroicity with coexisting compensated ferrimagnetic spin order alongside electronic polarisations.

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