Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na2FeSe2

Pandey, Bradraj; Lin, Ling-Fang; Soni, Rahul; Kaushal, Nitin; Herbrych, Jacek; Alvarez, Gonzalo; Dagotto, Elbio

doi:10.1103/physrevb.102.035149

Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na₂FeSe₂

Journal Article · Fri Jul 24 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.102.035149· OSTI ID:1648910

^[1]; ^[2]; ^[1]; Kaushal, Nitin ^[1]; Herbrych, Jacek ^[3]; ^[4]; Dagotto, Elbio ^[1]

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

The magnetic and electronic phase diagram of a model for the quasi-one-dimensional alkali-metal iron selenide compound Na₂FeSe₂ is presented. The novelty of this material is that the valence of iron is Fe²⁺, contrary to most other iron-chain compounds with valence Fe³⁺. Using first-principles techniques, we developed a three-orbital tight-binding model that reproduces the ab initio band structure near the Fermi level. Including Hubbard and Hund couplings and studying the model via the density-matrix renormalization group and Lanczos methods, we constructed the ground-state phase diagram. A robust region where the block state ↑↑↓↓↑↑↓↓ is stabilized was unveiled. The analog state in iron ladders, employing 2×2 ferromagnetic blocks, is by now well established, but in chains a block magnetic order has not been observed yet in real materials. The phase diagram also contains a large region of canonical staggered spin order ↑↓↑↓↑↓↑ at very large Hubbard repulsion. At the block-to-staggered transition region, an exotic phase is stabilized with a mixture of both states: an inhomogeneous orbital-selective charge density wave with the exotic spin configuration ↑↑↓↑↓↓↑↓. Our predictions for Na₂FeSe₂ may guide crystal growers and neutron-scattering experimentalists towards the realization of block states in one-dimensional iron selenide chain materials.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1648910

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 3 Vol. 102; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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