Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na2FeSe2
Abstract
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.
- Authors:
-
[1];
[2];
[1];
[4];
- 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)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1648910
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 102; Journal Issue: 3; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Pandey, Bradraj, Lin, Ling-Fang, Soni, Rahul, Kaushal, Nitin, Herbrych, Jacek, Alvarez, Gonzalo, and Dagotto, Elbio. Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na2FeSe2. United States: N. p., 2020.
Web. doi:10.1103/physrevb.102.035149.
Pandey, Bradraj, Lin, Ling-Fang, Soni, Rahul, Kaushal, Nitin, Herbrych, Jacek, Alvarez, Gonzalo, & Dagotto, Elbio. Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na2FeSe2. United States. https://doi.org/10.1103/physrevb.102.035149
Pandey, Bradraj, Lin, Ling-Fang, Soni, Rahul, Kaushal, Nitin, Herbrych, Jacek, Alvarez, Gonzalo, and Dagotto, Elbio. Fri .
"Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na2FeSe2". United States. https://doi.org/10.1103/physrevb.102.035149. https://www.osti.gov/servlets/purl/1648910.
@article{osti_1648910,
title = {Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na2FeSe2},
author = {Pandey, Bradraj and Lin, Ling-Fang and Soni, Rahul and Kaushal, Nitin and Herbrych, Jacek and Alvarez, Gonzalo and Dagotto, Elbio},
abstractNote = {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.},
doi = {10.1103/physrevb.102.035149},
journal = {Physical Review B},
number = 3,
volume = 102,
place = {United States},
year = {Fri Jul 24 00:00:00 EDT 2020},
month = {Fri Jul 24 00:00:00 EDT 2020}
}
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