Ground-state structure of beta-C3N4 by first-principles calculations - art. no. 012103

The ground-state structure of beta -C3N4 has been examined systematically b y the first-principles molecular-dynamics (FPMD) method combined with a var iable unit-cell shape algorithm based on the Parrinello-Rahman method. For each configuration with the: possible symmetry of P6(3)/m, P6(3), and P3, w e optimized both atomic coordinates and unit cell shapes at the same time. We observed that the results of each symmetry converged to almost the same atomic structure. We conclude that the ground-state structure of beta -C3N4 has P6(3)/m symmetry.