Magnetic states of iron-based two-leg ladder tellurides

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

doi:10.1103/PhysRevB.100.184419

Magnetic states of iron-based two-leg ladder tellurides

Journal Article · Mon Nov 25 00:00:00 EST 2019 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.100.184419· OSTI ID:1606769

^[1]; Lin, Ling-Fang ^[2]; Moreo, Adriana ^[3]; Dong, Shuai ^[2]; Dagotto, Elbio R. ^[3]

Southeast Univ., Nanjing (China); Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy
Southeast Univ., Nanjing (China)
Southeast Univ., Nanjing (China); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

The recent discovery of superconductivity at high pressure in the two-leg ladder compounds BaFe₂X₃(X= S, Se) started the novel field of quasi-one-dimensional iron-based superconductors. In this paper, we use density functional theory (DFT) to predict that the previously barely explored ladder compound RbFe₂Te₃ should be magnetic with a CX-type arrangement involving ferromagnetic rungs and antiferromagnetic legs, at the realistic density of n=5.5 electrons per iron. The magnetic state similarity with BaFe₂S₃ suggests that RbFe₂Te₃ could also become superconducting under pressure. Moreover, at n=6.0 our DFT phase diagrams (with and without lattice tetramerization) reveal that the stable magnetic states could be either a 2×2 magnetic block-type, as for X= Se, or a previously never observed before CY-type state, with ferromagnetic legs and antiferromagnetic rungs. In the Te-based studies, electrons are more localized than in S, implying that the degree of electronic correlation is enhanced for the Te case.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1606769

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 18 Vol. 100; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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