Search for realizations of maple leaf and square kagome Hamiltonians using density functional theory based energy mapping

Both the maple leave lattice, a 1/7th depleted triangular lattice, and the square kagome lattice are two-dimensional lattices assembled from triangular motifs which feature a high degree of frustration. In contrast to the intensively studied kagome lattice, their phase diagrams are only beginning to be studied, and material realizations are elusive. In this presentation, we will review a number of minerals and synthetic compounds and discuss their Hamiltonians. We determine the Heisenberg Hamiltonian parameters using density functional theory based energy mapping. We also present some manybody results for the Hamiltonians. Among the materials studied are bluebellite [1], spangolite, Na₆Cu₇BiO₄(PO₄)₄Cl₃ [2] and nabokoite.

[1] P. Ghosh, T. Müller, Y. Iqbal, R. Thomale, H. O. Jeschke, Effective spin-1 breathing kagome Hamiltonian induced by the exchange hierarchy in the maple leaf mineral bluebellite, arXiv:2301.05224.

[2] N. Niggemann, N. Astrakhantsev, A. Ralko, F. Ferrari, A. Maity, T. Müller, J. Richter, R. Thomale, T. Neupert, J. Reuther, Y. Iqbal, H. O. Jeschke, Quantum paramagnetism in the decorated square-kagome antiferromagnet Na₆Cu₇BiO₄(PO₄)₄Cl₃, arXiv:2310.05219.