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arXiv · 2112.10687

Computational design of a new layered superconductor LaOTlF2

Zhihong Yuan·Jingjing Meng·Rui Liu·Pengyu Zheng·Xiaobo Ma·Guangwei Wang·Tianye Yu·Yiran Peng·Zhiping Yin
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Abstract

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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Zhihong Yuan, Jingjing Meng, Rui Liu, Pengyu Zheng, Xiaobo Ma, Guangwei Wang, Tianye Yu, Yiran Peng, Zhiping Yin. 2021-12-20. Computational design of a new layered superconductor LaOTlF2. https://doi.org/10.1039/d1cp05518f

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