Speaker: Dr. Xun-Wang Yan, Beijing Computational Science Research Center

Abstract: For the newly discovered aromatic superconductor, there is a great challenge to determine the crystal structure whether in experiment or in theoretical simulation at present. By first principle method, we found out a certain crystal structure of A2phenanthrene which lattice parameters are in perfect agreement with the experiment ones. Our calculations suggest that A2phenanthrene (A = K, Ca, Sr, Ba or La) has a special dopant level and is the most probable parent compound for metal atom doped phenanthrene superconductor.  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, while the superconducting phase with Tc=18 K corresponds to a metallic K3picene.

Date&Time: October 10, 2014 (Friday), 14:30–15:30
Location: 606 Conference Room