Hard X-ray photoemission study of the covalent-chain antiferromagnets TlFeS2 and TlFeSe2.

Bulk electronic structures of covalent-chain antiferromagnets TlFeS₂ and TlFeSe₂ have been investigated by hard X-ray photoemission spectroscopy (HAXPES) and band calculations based on the full-potential linearized augmented plane wave method. Competition between localized and delocalized characters of Fe 3d electrons has been suggested by the slight discrepancies between valence-band HAXPES spectra and calculated density of states, as well as Fe 2p spectra with a broad charge-transfer satellite. It is assumed that this competition closely related to the crystallographic onedimensionality of these materials. (© 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [ABSTRACT FROM AUTHOR]