skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Sequential structural and antiferromagnetic transitions in BaFe 2 Se 3 under pressure

Abstract

We present the discovery of superconductivity in the two-leg ladder compound BaFe 2S 3 has established the 123-type iron chalcogenides as a novel and interesting subgroup of the iron-based superconductor family. However, in this 123 series, BaFe 2Se 3 is an exceptional member, with a magnetic order and crystalline structure different from all others. Recently, an exciting experiment reported the emergence of superconductivity in BaFe 2Se 3 at high pressure [J. Ying et al., Phys. Rev. B 95, 241109(R) (2017)]. In this paper, we report a first-principles study of BaFe 2Se 3. Our analysis unveils a variety of qualitative differences between BaFe 2S 3 and BaFe 2Se 3, including in the latter an unexpected chain of transitions with increasing pressure. First, by gradually reducing the tilting angle of iron ladders, the crystalline structure smoothly transforms from Pnma to Cmcm at ~6 GPa. Second, the system becomes metallic at 10.4 GPa. Third, its unique ambient-pressure Block antiferromagnetic ground state is replaced by the more common stripe (so-called CX-type) antiferromagnetic order at ~12 GPa, the same magnetic state as the 123-S ladder. This transition is found at a pressure very similar to the experimental superconducting transition. Finally, all magnetic moments vanish atmore » 30 GPa. This reported theoretical diagram of the complete phase evolution is important because of the technical challenges to capture many physical properties in high-pressure experiments. The information obtained in our calculations suggests different characteristics for superconductivity in BaFe 2Se 3 and BaFe 2S 3: in 123-S pairing occurs when magnetic moments vanish, while in 123-Se the transition region from Block- to CX-type magnetism appears to catalyze superconductivity. Lastly, an additional superconducting dome above ~30 GPa is expected to occur.« less

Authors:
 [1];  [1];  [1];  [2];  [1]
  1. Southeast Univ., Nanjing (China). School of Physics
  2. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1422584
Alternate Identifier(s):
OSTI ID: 1417069
Grant/Contract Number:  
AC05-00OR22725; KYCX17_0047
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 4; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE

Citation Formats

Zhang, Yang, Lin, Ling-Fang, Zhang, Jun-Jie, Dagotto, Elbio R., and Dong, Shuai. Sequential structural and antiferromagnetic transitions in BaFe2Se3 under pressure. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.045119.
Zhang, Yang, Lin, Ling-Fang, Zhang, Jun-Jie, Dagotto, Elbio R., & Dong, Shuai. Sequential structural and antiferromagnetic transitions in BaFe2Se3 under pressure. United States. doi:10.1103/PhysRevB.97.045119.
Zhang, Yang, Lin, Ling-Fang, Zhang, Jun-Jie, Dagotto, Elbio R., and Dong, Shuai. Tue . "Sequential structural and antiferromagnetic transitions in BaFe2Se3 under pressure". United States. doi:10.1103/PhysRevB.97.045119. https://www.osti.gov/servlets/purl/1422584.
@article{osti_1422584,
title = {Sequential structural and antiferromagnetic transitions in BaFe2Se3 under pressure},
author = {Zhang, Yang and Lin, Ling-Fang and Zhang, Jun-Jie and Dagotto, Elbio R. and Dong, Shuai},
abstractNote = {We present the discovery of superconductivity in the two-leg ladder compound BaFe2S3 has established the 123-type iron chalcogenides as a novel and interesting subgroup of the iron-based superconductor family. However, in this 123 series, BaFe2Se3 is an exceptional member, with a magnetic order and crystalline structure different from all others. Recently, an exciting experiment reported the emergence of superconductivity in BaFe2Se3 at high pressure [J. Ying et al., Phys. Rev. B 95, 241109(R) (2017)]. In this paper, we report a first-principles study of BaFe2Se3. Our analysis unveils a variety of qualitative differences between BaFe2S3 and BaFe2Se3, including in the latter an unexpected chain of transitions with increasing pressure. First, by gradually reducing the tilting angle of iron ladders, the crystalline structure smoothly transforms from Pnma to Cmcm at ~6 GPa. Second, the system becomes metallic at 10.4 GPa. Third, its unique ambient-pressure Block antiferromagnetic ground state is replaced by the more common stripe (so-called CX-type) antiferromagnetic order at ~12 GPa, the same magnetic state as the 123-S ladder. This transition is found at a pressure very similar to the experimental superconducting transition. Finally, all magnetic moments vanish at 30 GPa. This reported theoretical diagram of the complete phase evolution is important because of the technical challenges to capture many physical properties in high-pressure experiments. The information obtained in our calculations suggests different characteristics for superconductivity in BaFe2Se3 and BaFe2S3: in 123-S pairing occurs when magnetic moments vanish, while in 123-Se the transition region from Block- to CX-type magnetism appears to catalyze superconductivity. Lastly, an additional superconducting dome above ~30 GPa is expected to occur.},
doi = {10.1103/PhysRevB.97.045119},
journal = {Physical Review B},
number = 4,
volume = 97,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996