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".

6- ages, EPL 101, 27002 (2013)

References in corpus (1)

• The Magnetoelectric Effect in Transition Metal Oxides: Insights and the Rational Design of New Materials from First Principles

Cited by in corpus (2)

• Cesium-involved electron transfer and electron-electron interaction in high-pressure metallic CsPbI3
• Computational design of a new layered superconductor LaOTlF2