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Abstract
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.
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