Computational design of a new layered superconductor LaOTlF2. Issue 12 (9th March 2022)

• Record Type: Journal Article
• Authors: Yuan, Zhihong; Meng, Jingjing; Liu, Rui; Zheng, Pengyu; Ma, Xiaobo; Wang, Guangwei; Yu, Tianye; Peng, Yiran; Yin, Zhiping
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 12(2022)
• Page Start: 7331
• Page End: 7337
• Publication Date: 2022-03-09
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp05518f
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Two new layered superconductor families, La(O, F)TlF2 and La(O, F)TlCl2, are designed and investigated using first-principles calculations which predict that the highest superconducting temperatures are ∼8.6 K and 8.1 K at 13% and 15% F doping, respectively. 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 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 LaO0.95 F0.05 TlF2, where λ is calculated using the Wannier interpolation technique.