We use ab initio pseudopotential electronic-structure methods to describe successfully both the detailed static structures and the structural transformation in B2O3 crystals. Employing a reduced cell volume, with full relaxation of all internal coordinates, our calculations model the structural transformation from the polymorph containing the BO3 triangular unit into that containing the BO4 tetrahedral unit. In order to interpret the mechanism, individual energy contributions to the total energy are analyzed.
關聯:
Physical Review B (Condensed Matter) 51(3), pp.1447-1455
