Magnetic states of the quasi-one-dimensional iron chalcogenide Ba2FeS3

Quasi-one-dimensional iron-based ladders and chains, with the 3d iron electronic density n = 6, are attracting considerable attention. Recently, a new iron chain system Ba2FeS3, also with n = 6, was prepared under high-pressure and high-temperature conditions. Here the magnetic and electronic phase diagrams are theoretically studied for this quasi-one-dimensional compound. Based on first-principles calculations, a strongly anisotropic one-dimensional electronic band behavior near the Fermi level was observed. In addition, a three-orbital electronic Hubbard model for this chain was constructed. Introducing the Hubbard and Hund couplings and studying the model via the density matrix renormalization group (DMRG) method, we studied the ground-state phase diagram. A robust staggered up arrow-down arrow-up arrow-down arrow AFM region was unveiled in the chain direction, consistent with our density functional theory (DFT) calculations. Furthermore, at intermediate Hubbard U coupling strengths, this system was found to display an orbital selective Mott phase (OSMP) with one localized orbital and two itinerant metallic orbitals. At very large U/W (W = bandwidth), the system displays Mott insulator characteristics, with two orbitals half-filled and one doubly occupied. Our results for high pressure Ba2FeS3 provide guidance to experimentalists and theorists working on this one-dimensional iron chalcogenide chain material.

Automated summary

This study investigates the magnetic and electronic properties of the iron-based compound Ba2FeS3, revealing a robust staggered AFM region in the chain direction and an orbital selective Mott phase at intermediate Hubbard U coupling strengths. The system exhibits Mott insulator characteristics at very large U/W, with two half-filled and one doubly occupied orbitals.