Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe2Te3

Zhang, Yang; Lin, Ling-Fang; Moreo, Adriana; Dong, Shuai; Dagotto, Elbio

doi:10.1103/physrevb.101.144417

Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe₂Te₃

Journal Article · Mon Apr 13 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.101.144417· OSTI ID:1649240

^[1]; ^[1]; ^[2]; Dong, Shuai ^[3]; Dagotto, Elbio ^[2]

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

Since the discovery of pressure-induced superconductivity in the two-leg ladder system BaFe₂X₃ (X=S, Se), with the 3d iron electronic density n=6, quasi-one-dimensional iron-based ladders have attracted considerable attention. In this work, we use density-functional theory to predict that the novel n=6 iron ladder BaFe₂Se₃ could be stable with a similar crystal structure as BaFe₂Se₃. Furthermore, our results also indicate that BaFe2Te3 will display a complex 2×2 block-type magnetic order. Due to the magnetic striction effects of this block order, BaFe2Te3 should be a magnetic noncollinear ferrielectric system with a net polarization 0.31μC/cm2. In summary, the similar electronic density and magnetic ground state of Te- and Se-based ladders indicates both should display similar properties. In particular, the physical and structural similarity with BaFe₂Se₃ suggests that BaFe₂Se₃could become superconducting under high pressure.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: National Natural Science Foundation of China; Scientific Research Foundation of Graduate School of Southeast University; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1649240

Alternate ID(s):: OSTI ID: 1618383

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 14 Vol. 101; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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References (58)

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Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe₂Te₃