Ba2phenanthrene is the main component in the Ba-doped phenanthrene superconductor
Ba2phenanthrene is the main component in the Ba-doped phenanthrene superconductor
We systematically investigate the crystal structure of Ba-doped phenanthrene with various Ba doping levels by the first principle calculation method combining with the X-ray diffraction (XRD) spectra simulation. The optimized lattice parameters and the simulated XRD spectra of Ba$_2$phenanthrene are in good agreement with the experiment ones, and the strength …