Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders AFe2X3 ( A=Ba,K; X=S,Se)

Zhang, Yang; Lin, Lingfang; Zhang, Jun -Jie; Dagotto, Elbio; Dong, Shuai

doi:10.1103/PhysRevB.95.115154

Title: Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders $A {Fe}_{2} X_{3}$ ( $A = Ba, K$ ; $X = S, Se$ )

Journal Article · Wed Mar 15 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.95.115154· OSTI ID:1350943

Zhang, Yang ^[1]; Lin, Lingfang ^[1]; Zhang, Jun -Jie ^[1]; Dagotto, Elbio ^[2]; Dong, Shuai ^[1]

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

The recent discovery of superconductivity in BaFe₂S₃ has stimulated considerable interest in 123-type iron chalcogenides. This material is the first reported iron-based two-leg ladder superconductor, as opposed to the prevailing two-dimensional layered structures of the iron superconductor family. Once the hydrostatic pressure exceeds 11 GPa, BaFe₂S₃ changes from a semiconductor to a superconductor below 24 K. Although previous calculations correctly explained its ground-state magnetic state and electronic structure, the pressure-induced phase transition was not successfully reproduced. In this work, our first-principles calculations show that with increasing pressure the lattice constants as well as local magnetic moments are gradually suppressed, followed by a first-order magnetic transition at a critical pressure, with local magnetic moments dropping to zero suddenly. Our calculations suggest that the self-doping caused by electrons transferred from S to Fe may play a key role in this transition. The development of a nonmagnetic metallic phase at high pressure may pave the way to superconductivity. As extensions of this effort, two other 123-type iron chalcogenides, KFe₂S₃ and KFe₂Se₃, have also been investigated. KFe₂S₃ also displays a first-order transition with increasing pressure, but KFe₂Se₃ shows instead a second-order or weakly first-order transition. Here, the required pressures for KFe₂S₃ and KFe₂Se₃ to quench the magnetism are higher than for BaFe₂S₃. Further experiments could confirm the predicted first-order nature of the transition in BaFe₂S₃ and KFe₂S₃, as well as the possible metallic/superconductivity state in other 123-type iron chalcogenides under high pressure.

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

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1350943

Alternate ID(s):: OSTI ID: 1349540

Journal Information:: Physical Review B, Vol. 95, Issue 11; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 41 works

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Title: Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders $A {Fe}_{2} X_{3}$ ( $A = Ba, K$ ; $X = S, Se$ )