Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity
Chang-Jong Kang, Gabriel Kotliar
DOI 10.1103/PhysRevMaterials.3.015001 · Physical Review Materials
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Abstract
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.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| CsInF3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 24 | Pressure not reported | unknown |
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