skip to main content

DOE PAGESDOE PAGES

This content will become publicly available on October 5, 2019

Title: Is it possible to stabilize the 1144-phase pnictides with tri-valence cations?

A lately discovered 1144 phase has generated significant interest for its high superconducting temperatures, disorder-free doping, and various chemical substitutions. However, it has only been found in iron arsenides ( ABFe 4As 4), and cations are limited to +1 or +2 valence states (e.g., alkali metals, alkaline earth elements, and Eu). Whether more 1144 phases could be stabilized and whether intriguing properties exist are questions of general interest. In this work, we investigate 1144 iron and cobalt arsenides with tri-valence cations (La, Y, In, Tl, Sm, Gd). We study phase stability among other competing phases: 122 solution phase and phase decomposition. With La as the cation, we predict room-temperature stable 1144 structures: La AFe 4As 4 ( A=K, Rb, and Cs). Other La-contained 1144 structures tend to form solution phase. The solubility of La is estimated and compared with the experiment. By contrast, we do not find stable 1144 structures with Y as the cation. For In and Tl as cations, two 122-phase compounds are remarkably stable: InCo 2As 2 and TlCo 2As 2, which adds to our knowledge about the In(Tl)-Co-As phase diagram. Stable 1144 phases are found in InKCo4As4 and InRbCo 4As 4. With Sm and Gd asmore » cations, 1144- or 122-phase iron arsenides are generally unstable. Among structures investigated, we recognize two critical factors for 1144-phase stability: size effect and charge balance, which yields a merging picture with the rule found in previous 1144 systems. Furthermore, La AFe 4As 4 ( A=K, Rb, and Cs), InCo 2As 2, and TlCo 2As 2 are exhibiting semimetal features and a two-dimensional Fermi surface, similar to iron superconductors.« less
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Report Number(s):
IS-J-9778
Journal ID: ISSN 2475-9953; PRMHAR
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 10; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1478232
Alternate Identifier(s):
OSTI ID: 1477566

Song, B. Q., Nguyen, Manh Cuong, Wang, C. Z., Canfield, P. C., and Ho, K. M.. Is it possible to stabilize the 1144-phase pnictides with tri-valence cations?. United States: N. p., Web. doi:10.1103/PhysRevMaterials.2.104802.
Song, B. Q., Nguyen, Manh Cuong, Wang, C. Z., Canfield, P. C., & Ho, K. M.. Is it possible to stabilize the 1144-phase pnictides with tri-valence cations?. United States. doi:10.1103/PhysRevMaterials.2.104802.
Song, B. Q., Nguyen, Manh Cuong, Wang, C. Z., Canfield, P. C., and Ho, K. M.. 2018. "Is it possible to stabilize the 1144-phase pnictides with tri-valence cations?". United States. doi:10.1103/PhysRevMaterials.2.104802.
@article{osti_1478232,
title = {Is it possible to stabilize the 1144-phase pnictides with tri-valence cations?},
author = {Song, B. Q. and Nguyen, Manh Cuong and Wang, C. Z. and Canfield, P. C. and Ho, K. M.},
abstractNote = {A lately discovered 1144 phase has generated significant interest for its high superconducting temperatures, disorder-free doping, and various chemical substitutions. However, it has only been found in iron arsenides (ABFe4As4), and cations are limited to +1 or +2 valence states (e.g., alkali metals, alkaline earth elements, and Eu). Whether more 1144 phases could be stabilized and whether intriguing properties exist are questions of general interest. In this work, we investigate 1144 iron and cobalt arsenides with tri-valence cations (La, Y, In, Tl, Sm, Gd). We study phase stability among other competing phases: 122 solution phase and phase decomposition. With La as the cation, we predict room-temperature stable 1144 structures: LaAFe4As4 (A=K, Rb, and Cs). Other La-contained 1144 structures tend to form solution phase. The solubility of La is estimated and compared with the experiment. By contrast, we do not find stable 1144 structures with Y as the cation. For In and Tl as cations, two 122-phase compounds are remarkably stable: InCo2As2 and TlCo2As2, which adds to our knowledge about the In(Tl)-Co-As phase diagram. Stable 1144 phases are found in InKCo4As4 and InRbCo4As4. With Sm and Gd as cations, 1144- or 122-phase iron arsenides are generally unstable. Among structures investigated, we recognize two critical factors for 1144-phase stability: size effect and charge balance, which yields a merging picture with the rule found in previous 1144 systems. Furthermore, LaAFe4As4 (A=K, Rb, and Cs), InCo2As2, and TlCo2As2 are exhibiting semimetal features and a two-dimensional Fermi surface, similar to iron superconductors.},
doi = {10.1103/PhysRevMaterials.2.104802},
journal = {Physical Review Materials},
number = 10,
volume = 2,
place = {United States},
year = {2018},
month = {10}
}

Works referenced in this record:

Projector augmented-wave method
journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996