Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session E53: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics - 2
8:00 AM–10:12 AM,
Tuesday, March 16, 2021
Sponsoring
Units:
DMP GMAG
Chair: Mark Pederson, University of Texas at El Paso
Abstract: E53.00004 : Prediction of exotic magnetic states in quasi-one-dimensional iron selenide compound Na2FeSe2*
8:36 AM–8:48 AM
Live
Presenter:
bradraj pandey
(University of Tennessee)
Authors:
bradraj pandey
(University of Tennessee)
Ling-Fang Lin
(University of Tennessee)
Rahul Soni
(University of Tennessee)
Nitin Kaushal
(University of Tennessee)
Jacek Herbrych
(Department of Theoretical Physics, Wroclaw University of Science and Technology)
Gonzalo Alvarez
(Computational Sciences & Engineering Division and Center for Nanophase Materials Sciences, Oak Ridge National Laboratory)
Elbio Dagotto
(University of Tennessee)
electronic phase diagram of the quasi-one-dimensional alkali metal iron selenide Na2FeSe2 . The
novelty of this material is that it has both a dominant chain geometry in the structure and the valence of iron is Fe2+.
We derive a realistic three-orbital tight-binding model based on ab initio calculations. We have constructed the ground-state phase diagram for Na2FeSe2, using density-matrix-renormalization group and Lanczos methods. We find a robust region of block state, with two-spin ferromagnetic clusters coupled antiferromagnetically. The phase diagram also contains a large region of staggered spin order at large Hubbard repulsion. In addition to these phases, near 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, should be of interest to both theorists and experimentalists working on the realization of block states in one-dimensional iron selenide chain materials.
*This work was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy
Sciences (BES), Materials Sciences and Engineering Division.
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