Regensburg 2025 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 26: Correlated Magnetism – Frustrated Systems

TT 26.5: Talk

Wednesday, March 19, 2025, 10:30–10:45, H33

First-principles modeling of Ni-based honeycomb compounds — •Thore Martens and Alexander Tsirlin — Leipzig University, Germany

In recent years, there has been an increasing interest in Kitaev materials for spins higher than 1/2. Using Density functional theory (DFT), anisotropic spin couplings as well as single-ion anisotropy are calculated and compared for several Ni-based honeycomb compounds: KNiAsO₄, BaNi₂(AsO₄)₂, BaNi₂(PO₄)₂ and Na₃Ni₂BiO₆. Most of these investigated compounds share a particularly large antiferromagnetic J₃ and a weaker ferromagnetic J₁ as leading couplings giving rise to a zig-zag magnetic structure. The dependence of these couplings on U from LSDA+U as well as full calculations on the tensor elements of J₁ are performed. From this, potential Kitaev interactions are obtained for the four Ni-compounds.

Keywords: Kitaev materials; Honeycomb lattice; DFT; frustrated magnets; numerical methods