Hydrogen-rich compounds are promising candidates for high temperature superconductors [Duan et al., Natl. Sci. Rev. 4, 121 (2017); Bi et al., arXiv:1806.00163 (2018); Pickard et al., Ann. Rev. Condens. Matter Phys. 11, 57 (2020); Flores-Livas et al., Phys. Rep. 856, 1 (2020)]. Combining first-principles calculation and the swarm intelligence-based structure search method, we investigated structures and superconductivity of molybdenum hydrides under high pressures. Four new phases have been predicted, namely, , , , and . The superconducting critical temperature of under 300 GPa was predicted to be 80 K, which is the highest value among hydrides of group six elements in the periodic table. Intriguingly, the phase transition from to at 280 GPa is driven by the imaginary optical modes and the soft optical modes significantly enhance the superconducting critical temperature.
First-principles study on crystal structures and superconductivity of molybdenum hydrides under high pressure
Zhiguang Liao, Changdong Liu, Yue Zhang, Yongliang Guo, Xuezhi Ke; First-principles study on crystal structures and superconductivity of molybdenum hydrides under high pressure. J. Appl. Phys. 14 September 2020; 128 (10): 105901. https://doi.org/10.1063/5.0005873
Download citation file: