Abstract
The recent detailed study of quasi-one-dimensional iron-based ladders, with the Formula Presented iron electronic density Formula Presented, has unveiled surprises, such as orbital-selective phases. However, similar studies for Formula Presented iron chains are still rare. Here a three-orbital electronic Hubbard model was constructed to study the magnetic and electronic properties of the quasi-one-dimensional Formula Presented iron chain Formula Presented, with focus on the effect of doping. Specifically, introducing the Hubbard Formula Presented and Hund Formula Presented couplings and studying the model via the density matrix renormalization group, we report the ground-state phase diagram varying the electronic density away from Formula Presented. For the realistic Hund coupling Formula Presented, several electronic phases were obtained, including a metal, orbital-selective Mott, and Mott insulating phases. Doping away from the parent phase, the competition of many tendencies leads to a variety of magnetic states, such as ferromagnetism, as well as several antiferromagnetic and magnetic “block” phases. In the hole-doping region, two different interesting orbital-selective Mott phases were found: OSMP1 (with one localized orbital and two itinerant orbitals) and OSMP2 (with two localized orbitals and one itinerant orbital). Moreover, charge disproportionation phenomena were found in special doping regions. We argue that our predictions can be tested by simple modifications in the original chemical formula of Formula Presented.
| Original language | English |
|---|---|
| Article number | 075119 |
| Journal | Physical Review B |
| Volume | 105 |
| Issue number | 7 |
| DOIs | |
| State | Published - Feb 15 2022 |
Funding
Before describing the DMRG results modifying the carrier doping, the basic results corresponding to COFS without doping are briefly reviewed here. Due to the short distance ( Å) NN Fe-Fe bond along the chain direction [Fig. ], the dominant wave function overlaps induce hybridization between Fe's and Se's orbitals (with Se acting as the Fe-Fe bridge). In this case, the entanglements between orbitals, compatible with a large interorbital hopping , play a key role in stabilizing the FM order for COFS. This novel conclusion was supported by our second-order perturbation theory analysis and DMRG calculations . Additional results can be found in our previous work .