Li BingYu, Yang WenHua, Chen HaiLiang, Zhao LiZhen, Chen LingYan, Yang KaiPing, Lu WenCai
College of Physics, Qingdao University, Qingdao, Shandong 266071, P. R. China.
Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130021, P. R. China.
Phys Chem Chem Phys. 2022 Apr 6;24(14):8415-8421. doi: 10.1039/d1cp04963a.
The structures, stabilities and superconducting properties of LiSeH ( = 4-10) hydrides at 150-300 GPa were studied by the genetic algorithm (GA) and DFT calculation method. Three stable stoichiometries of LiSeH, LiSeH and LiSeH were uncovered under high pressure. Four other metastable stoichiometries of LiSeH, LiSeH, LiSeH, and LiSeH were also studied. By analyzing the electronic band structure and electronic density of states, 2 LiSeH, 2 LiSeH and 2 LiSeH were all found to be metal phases above 150 GPa. Electron-phonon coupling calculations showed that 2 LiSeH and 2 LiSeH were promising superconductors. The predicted values of 2 LiSeH and 2 LiSeH were 77 K at 200 GPa and 111 K at 250 GPa, respectively.
