Prediction of orbital-selective Mott phases and block magnetic states in the quasi-one-dimensional iron chain Ce2O2FeSe2 under hole and electron doping

Lin, Ling-Fang; Zhang, Yang; Alvarez, Gonzalo; Herbrych, Jacek; Moreo, Adriana; Dagotto, Elbio R.

doi:10.1103/physrevb.105.075119

Title: Prediction of orbital-selective Mott phases and block magnetic states in the quasi-one-dimensional iron chain Ce₂O₂FeSe₂ under hole and electron doping

Journal Article · 07 February 2022 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.105.075119 · OSTI ID:1844834

^[1];

^[2]; Herbrych, Jacek ^[3];

^[4]; Dagotto, Elbio R. ^[4]

Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Wroclaw Univ. of Science and Technology (Poland)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The recent detailed study of quasi-one-dimensional iron-based ladders, with the 3d iron electronic density n=6, has unveiled surprises, such as orbital-selective phases. However, similar studies for n=6 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 n=6 iron chain Ce₂O₂FeSe₂, with focus on the effect of doping. Specifically, introducing the Hubbard U and Hund J_H couplings and studying the model via the density matrix renormalization group, we report the ground-state phase diagram varying the electronic density away from n=6. For the realistic Hund coupling J_H/U=1/4, 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 Ce₂O₂FeSe₂.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Polish National Agency for Academic Exchange; National Science Center (NCN), Poland

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1844834

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 7 Vol. 105; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Prediction of orbital-selective Mott phases and block magnetic states in the quasi-one-dimensional iron chain Ce₂O₂FeSe₂ under hole and electron doping