Many-body effects at the origin of structural transitions in BO.

The structural properties of glassy diboron trioxide, g-BO, are investigated from ambient to high pressure conditions using two types of atomic force-field models that account for many-body effects. These models are parameterized by a dipole- and force-fitting procedure of reference datasets created via first-principles calculations on a series of configurations. The predictions of the models are tested against experimental data, where particular attention is paid to the structural transitions in g-BO that involve changes to both the short- and medium-range order.