  Interest in first-principles calculations within the multiferroic community
has been rapidly on the rise over the last decade. Initially considered as a
powerful support to explain experimentally observed behaviours, the trend has
evolved and, nowadays, density functional theory calculations has become also
an essential predicting tool for identifying original rules to achieve
multiferroism and design new magneto-electric compounds. This chapter aims to
highlight the key advances in the field of multiferroics for which
first-principles methods have contributed significantly. The essential
theoretical developments that made this search possible are also briefly
presented.
