Search and Structural Featurization of Magnetically Frustrated Kagomé Lattices

Abstract

We have searched nearly 40,000 inorganic solids in the Inorganic Crystal Structural Database to identify compounds containing a transition metal or rare earth kagomé sublattice, a geometrically magnetically frustrated lattice, ultimately identifying ∼500 materials. A broad analysis of the chemical and structural trends of these materials shows three types of kagomé sheet stacking and several classes of magnetic complexity. Following the search and classification, we rapidly screen the magnetic properties of a subset of the materials using density functional theory to eliminate those that are unlikely to exhibit magnetic frustration. From the results of our computational screening, we rediscover six materials that have previously been explored for their low temperature magnetic behavior, albeit showing symmetry breaking distortions, spin glass behavior, or magnetic ordering. However, all are materials with antiferromagnetic behavior, which we correctly predict. Finally, we also report three materials that appear to be unexplored for their magnetic properties.

$T_{3}$Pb$_{2}Ch_{2}$ ($T$=Pd,Pt and $Ch$=S,Se) with transition metal kagome net: Dynamical properties, phonon nodal line, phonon surface states, and chiral phonons

“…For example, recently discovered systems AV 3 Sb 5 (A=K, Rb, Cs) [16] with vanadium kagome lattice, are characterized by the coexistence of superconductivity and charge density waves at low temperatures [17]. Magnetic systems containing the kagome lattice [18] exhibit Weyl behavior, which has been observed, for example, in the magnetic Mn 3 Sn [19], FeSn [20][21][22], CoSn [3,[21][22][23] Fe 3 Sn 2 [24] and Co 3 Sn 2 S 2 [25]. Typically, such compounds are also characterized by an intrinsic anomalous Hall effect [26][27][28][29][30][31].…”