Rational material design of mixed-valent high T${}_c$ superconductors

Abstract

We design, from first principles calculations, a novel family of thallium halide-based compounds as candidates for new high temperature superconductors, whose superconductivity is mediated by the recently proposed mechanism of non-local correlation-enhanced strong electron-phonon coupling. Two prototype compounds namely CsTlF${}_3$ and CsTlCl${}_3$ are studied with various hole doping levels and volumes. The critical superconducting temperature T${}_c$ are predicted to be about 30 K and 20 K with $\sim$0.35/f.u. hole doping and require only modest pressures ($\sim$10 and $\sim$2 GPa), respectively. Our procedure of designing this class of superconductors is quite general and can be used to search for other "other high temperature superconductors".

arXiv comment6- ages, EPL 101, 27002 (2013)

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• Lone Pair Effect, Structural Distortions and Potential for Superconductivity in Tl Perovskites
• Origin of giant spin-lattice coupling and the suppression of ferroelectricity in EuTiO3 from first principles
• Correlated materials design: prospects and challenges
• Cesium-involved electron transfer and electron-electron interaction in high-pressure metallic CsPbI3
• Material design of indium based compounds: possible candidates for charge, valence, and bond disproportionation and superconductivity
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• Combined computational and experimental investigation of the La-Cu-S-O quaternary system
• Large Resistivity Reduction in Mixed-Valent CsAuBr${}_3$ Under Pressure
• Computational design of a new layered superconductor LaOTlF2