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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 )

The recent discovery of superconductivity in BaFe 2S 3 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, BaFe 2S 3 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, KFe 2S 3 and KFe 2Se 3, have also been investigated. KFe 2S 3 also displays a first-order transition with increasing pressure, but KFe 2Se 3 shows instead a second-order ormore » weakly first-order transition. Here, the required pressures for KFe 2S 3 and KFe 2Se 3 to quench the magnetism are higher than for BaFe 2S 3. Further experiments could confirm the predicted first-order nature of the transition in BaFe 2S 3 and KFe 2S 3, as well as the possible metallic/superconductivity state in other 123-type iron chalcogenides under high pressure.« less
Authors:
 [1] ;  [1] ;  [1] ;  [2] ;  [1]
  1. Southeast Univ., Nanjing (China)
  2. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 11; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1350943
Alternate Identifier(s):
OSTI ID: 1349540

Zhang, Yang, Lin, Lingfang, Zhang, Jun -Jie, Dagotto, Elbio, and Dong, Shuai. Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders AFe2X3 ( A=Ba,K; X=S,Se). United States: N. p., Web. doi:10.1103/PhysRevB.95.115154.
Zhang, Yang, Lin, Lingfang, Zhang, Jun -Jie, Dagotto, Elbio, & Dong, Shuai. Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders AFe2X3 ( A=Ba,K; X=S,Se). United States. doi:10.1103/PhysRevB.95.115154.
Zhang, Yang, Lin, Lingfang, Zhang, Jun -Jie, Dagotto, Elbio, and Dong, Shuai. 2017. "Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders AFe2X3 ( A=Ba,K; X=S,Se)". United States. doi:10.1103/PhysRevB.95.115154. https://www.osti.gov/servlets/purl/1350943.
@article{osti_1350943,
title = {Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders AFe2X3 ( A=Ba,K; X=S,Se)},
author = {Zhang, Yang and Lin, Lingfang and Zhang, Jun -Jie and Dagotto, Elbio and Dong, Shuai},
abstractNote = {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.},
doi = {10.1103/PhysRevB.95.115154},
journal = {Physical Review B},
number = 11,
volume = 95,
place = {United States},
year = {2017},
month = {3}
}

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