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Title: Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity

Here, we design and investigate the physical properties of new indium compounds AIn X 3 ( A = alkali metals, X = F or Cl). We find nine new In-based materials in their ground state that are thermodynamically stable but are not reported in ICSD (Inorganic Crystal Structure Database). We also discuss several metastable structures. This new series of materials display multiple valences, charge and bond disproportionation, and dimerization. The most common valence of In is 3+. We also find two rare alternatives, one has In 2+ with In-In dimerization and the other shows valence disproportionation to In 1+ and In 3+ with bond disproportionation. We study the possibility of superconductivity in these new In compounds and find that CsInF 3 has a transition temperature about 24 K with sufficient hole doping and pressure.
Authors:
 [1] ; ORCiD logo [2]
  1. Rutgers Univ., Piscataway, NJ (United States)
  2. Rutgers Univ., Piscataway, NJ (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Report Number(s):
BNL-211256-2019-JAAM
Journal ID: ISSN 2475-9953; PRMHAR
Grant/Contract Number:
SC0012704
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1494047

Kang, Chang -Jong, and Kotliar, Gabriel. Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity. United States: N. p., Web. doi:10.1103/PhysRevMaterials.3.015001.
Kang, Chang -Jong, & Kotliar, Gabriel. Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity. United States. doi:10.1103/PhysRevMaterials.3.015001.
Kang, Chang -Jong, and Kotliar, Gabriel. 2019. "Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity". United States. doi:10.1103/PhysRevMaterials.3.015001.
@article{osti_1494047,
title = {Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity},
author = {Kang, Chang -Jong and Kotliar, Gabriel},
abstractNote = {Here, we design and investigate the physical properties of new indium compounds AInX3 (A = alkali metals, X = F or Cl). We find nine new In-based materials in their ground state that are thermodynamically stable but are not reported in ICSD (Inorganic Crystal Structure Database). We also discuss several metastable structures. This new series of materials display multiple valences, charge and bond disproportionation, and dimerization. The most common valence of In is 3+. We also find two rare alternatives, one has In2+ with In-In dimerization and the other shows valence disproportionation to In1+ and In3+ with bond disproportionation. We study the possibility of superconductivity in these new In compounds and find that CsInF3 has a transition temperature about 24 K with sufficient hole doping and pressure.},
doi = {10.1103/PhysRevMaterials.3.015001},
journal = {Physical Review Materials},
number = 1,
volume = 3,
place = {United States},
year = {2019},
month = {1}
}

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