2021/03/19 by Jagdish Kumar, Harkirat Singh · 4 citations
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Ab initio #Ambient pressure #Chemistry #Condensed matter physics #Density functional theory #Electron #Electronic and Structural Properties of Oxides #High-pressure geophysics and materials #Materials science #Organic and Molecular Conductors Research #Perturbation theory (quantum mechanics) #Phonon #Physics #Quantum mechanics #Superconducting transition temperature #Superconductivity #Thermodynamics #Transition temperature #cond-mat.supr-con
paper · pdf · doi:10.1016/j.jpcs.2021.110185
published in Journal of Physics and Chemistry of Solids 156, 110185 (Elsevier BV) · 16 Pages
arxiv created 2021/03/19 · openalex created_date 2021/03/29 · openalex publication_date 2021/05/24 · arxiv updated 2021/07/08 · openalex updated_date 2026/08/05
Density functional theory (DFT) based ab-initio calculations of electronic, phononic, and superconducting properties of 1T MoS2 are reported. The phonon dispersions are computed within density-functional-perturbation-theory (DFPT). We have also computed Eliashberg function alpha2Fomega and electron-phonon coupling constant lambda from the same. The superconducting transition temperature (Tc) computed within the McMillan-Allen-Dynes formula is found in good agreement with the recent experimental report. We have also evaluated the effect of pressure on the superconducting behavior of this system. Our results show that 1T MoS2 exhibits electron-phonon mediated superconductivity and the superconducting transition temperature rises slightly with pressure and then decreases with further increase in pressure.