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Computational design of a new layered superconductor LaOTlF2

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arxiv 2112.10687 v1 pith:NOAXYG7V submitted 2021-12-20 cond-mat.supr-con physics.comp-ph

Zhihong Yuan , Jingjing Meng , Rui Liu , Pengyu Zheng , Xiaobo Ma , Guangwei Wang , Tianye Yu , Yiran Peng
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Zhiping Yin
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classification cond-mat.supr-conphysics.comp-ph
keywords compoundbandlambdalaotlf2layeredparentapproximatelycalculated
verification ladder T0 review T1 audit T2 compute T3 formal
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A new layered compound LaOTlF2 is designed and investigated using first-principles calculations in this work. The parent compound is an insulator with an indirect band gap of 2.65 eV. Electron-doping of the parent compound makes the material metallic. In the meantime, several lattice vibrational modes couple strongly to the conduction band, leading to a large electron-phonon coupling constant and conventional superconductivity. The highest superconducting transition temperature Tc is predicted to be approximately 8.6 K with {\lambda} about 1.25 in the optimally doped LaO0.95F0.05TlF2, where {\lambda} is calculated using the Wannier interpolation technique.

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