ABSTRACT
Charge ordered kagome lattices have been demonstrated to be intriguing platforms for studying the intertwining of topology, correlation, and magnetism. The recently discovered charge ordered kagome material ScV6Sn6 does not feature a magnetic groundstate or excitations, thus it is often regarded as a conventional paramagnet. Here, using advanced muon-spin rotation spectroscopy, we uncover an unexpected hidden magnetism of the charge order. We observe an enhancement of the internal field width sensed by the muon ensemble, which takes place within the charge ordered state. More importantly, the muon spin relaxation rate below the charge ordering temperature is substantially enhanced by applying an external magnetic field. Taken together with the hidden magnetism found in AV3Sb5 (A = K, Rb, Cs) and FeGe kagome systems, our results suggest ubiqitous time-reversal symmetry-breaking in charge ordered kagome lattices.
ABSTRACT
First principles studies of multiferroic materials, such as bismuth ferrite (BFO), require methods that extend beyond standard density functional theory (DFT). The DFT + U method is one such extension that is widely used in the study of BFO. We present a systematic study of the effects of the U parameter on the structural, ferroelectric and electronic properties of BFO. We find that the structural and ferroelectric properties change negligibly in the range of U typically considered for BFO (3-5 eV). In contrast, the electronic structure varies significantly with U. In particular, we see large changes to the character and curvature of the valence band maximum and conduction band minimum, in addition to the expected increase in band gap, as U increases. Most significantly, we find that the [Formula: see text]/[Formula: see text] ordering at the conduction band minimum inverts for U values larger than 4 eV. We therefore recommend a U value of at most 4 eV to be applied to the Fe d orbitals in BFO. More generally, this study emphasises the need for systematic investigations of the effects of the U parameter not merely on band gaps but on the electronic structure as a whole, especially for strongly correlated materials.
