2014/07/03 by Xun-Wang Yan, Yan, Xun-Wang, Zhongbing Huang +4
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #FOS: Physical sciences #Fullerene Chemistry and Applications #Materials Science (cond-mat.mtrl-sci) #Phase Equilibria and Thermodynamics #Superconductivity (cond-mat.supr-con) #cond-mat.mtrl-sci #cond-mat.supr-con
paper · pdf · doi:10.48550/arxiv.1407.0747
arxiv created 2014/07/03 · openalex publication_date 2014/07/03 · arxiv updated 2014/07/04 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
By the first principles calculations and X-ray diffraction simulations, we perform a systematic study of multiple superconducting phases of potassium-doped picene [Nature \bf464 76, 2010]. The combination of optimized lattice parameters, formation energy, and simulated X-ray diffraction spectra indicates that the superconducting phase with transition temperature (Tc) of 7 K corresponds to a charge doped K2picene, which is semiconducting with a 0.1 eV energy gap, while the superconducting phase with Tc=18 K corresponds to a metallic K3picene. The distinct crystal and electronic structures of K2picene and K3picene provide a reasonable explanation of two superconducting phases in potassium-doped picene.