Computational design of a new layered superconductor LaOTlF 2 .
Zhihong YuanJingjing MengRui LiuPengyu ZhengXiaobo MaGuangwei WangTianye YuYiran PengZhiping YinPublished in: Physical chemistry chemical physics : PCCP (2022)
A new layered compound LaOTlF 2 is designed and investigated using first-principles calculations in this work. The parent compound is an insulator with an indirect band gap of 3.88 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 T c is predicted to be approximately 8.6 K with λ about 1.25 in the optimally doped LaO 0.95 F 0.05 TlF 2 , where λ is calculated using the Wannier interpolation technique.