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Title: Stability of the 1144 phase in iron pnictides

Abstract

A series of iron arsenides (e.g., CaRbFe 4As 4, SrCsFe 4As 4) have been discovered recently, and have provoked a rise in superconductor searches in a different phase, known as the 1144 phase. For the presence of various chemical substitutions, it is believed that more 1144 compounds remain to be discovered. Here in this work, we perform general model analysis as well as scenario calculation on a basis of density functional theory to investigate phase stability in a variety of compounds. We predict that the 1144-type phase could be stabilized in EuKFe 4As 4, EuRbFe 4As 4, EuCsFe 4As 4, CaCsFe 4P 4, SrCsFe 4P 4, BaCsFe 4P 4, InCaFe 4As 4, InSrFe 4As 4, etc. Remarkably, it involves rare earths, trivalence elements (e.g., indium) and iron phosphides, which greatly expands the range of its existence and suggests a promising prospect for experimental synthesis. In addition, we find that the formation of many random doping compounds (e.g., Ba 0.5Cs 0.5Fe 2As 2, Ba 0.5 Rb 0.5Fe 2As 2) is driven by entropy and could be annealed to a 1144-type phase. Eventually, we plot a phase diagram about two structural factors Δa and Δc, giving a bird's-eye view of stability ofmore » various 1144 compounds.« less

Authors:
 [1];  [1];  [1];  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE
OSTI Identifier:
1433670
Alternate Identifier(s):
OSTI ID: 1426008
Report Number(s):
IS-J-9631
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1802540
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 9; 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

Citation Formats

Song, B. Q., Nguyen, Manh Cuong, Wang, C. Z., and Ho, K. M. Stability of the 1144 phase in iron pnictides. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.094105.
Song, B. Q., Nguyen, Manh Cuong, Wang, C. Z., & Ho, K. M. Stability of the 1144 phase in iron pnictides. United States. doi:10.1103/PhysRevB.97.094105.
Song, B. Q., Nguyen, Manh Cuong, Wang, C. Z., and Ho, K. M. Wed . "Stability of the 1144 phase in iron pnictides". United States. doi:10.1103/PhysRevB.97.094105.
@article{osti_1433670,
title = {Stability of the 1144 phase in iron pnictides},
author = {Song, B. Q. and Nguyen, Manh Cuong and Wang, C. Z. and Ho, K. M.},
abstractNote = {A series of iron arsenides (e.g., CaRbFe4As4, SrCsFe4As4) have been discovered recently, and have provoked a rise in superconductor searches in a different phase, known as the 1144 phase. For the presence of various chemical substitutions, it is believed that more 1144 compounds remain to be discovered. Here in this work, we perform general model analysis as well as scenario calculation on a basis of density functional theory to investigate phase stability in a variety of compounds. We predict that the 1144-type phase could be stabilized in EuKFe4As4, EuRbFe4As4, EuCsFe4As4, CaCsFe4P4, SrCsFe4P4, BaCsFe4P4, InCaFe4As4, InSrFe4As4, etc. Remarkably, it involves rare earths, trivalence elements (e.g., indium) and iron phosphides, which greatly expands the range of its existence and suggests a promising prospect for experimental synthesis. In addition, we find that the formation of many random doping compounds (e.g., Ba0.5Cs0.5Fe2As2, Ba0.5 Rb0.5Fe2As2) is driven by entropy and could be annealed to a 1144-type phase. Eventually, we plot a phase diagram about two structural factors Δa and Δc, giving a bird's-eye view of stability of various 1144 compounds.},
doi = {10.1103/PhysRevB.97.094105},
journal = {Physical Review B},
number = 9,
volume = 97,
place = {United States},
year = {Wed Mar 14 00:00:00 EDT 2018},
month = {Wed Mar 14 00:00:00 EDT 2018}
}

Journal Article:
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Cited by: 3 works
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Works referenced in this record:

Projector augmented-wave method
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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