Computational design of a new layered superconductor LaOTlF2

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 mod...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-03, Vol.24 (12), p.7331-7337
Hauptverfasser:	Yuan, Zhihong, Meng, Jingjing, Liu, Rui, Zheng, Pengyu, Ma, Xiaobo, Wang, Guangwei, Yu, Tianye, Peng, Yiran, Yin, Zhiping
Format:	Artikel
Sprache:	eng
Schlagworte:	Conduction bands First principles Interpolation Lattice vibration Mathematical analysis Superconductivity Transition temperature
Online-Zugang:	Volltext
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