First Principles Design of Ferroelectrics (and more)

Increasing reproducibility of first principles methods and availability of computer power made first principles calculations an integral part of solid state materials science. It is now possible not only to reproduce various experimental observations ab initio, but it is also possible to solve the inverse band structure problem to perform materials by design, i.e. to predict yet-to-be-synthesized compounds with superior functionalities. In this talk I am going to discuss some recent efforts in first principles materials design. Ferroelectrics have historically been one of the most fertile playgrounds for such materials design efforts. I will report some recent findings on how strain induced phase transitions can be used to tune the coercive fields of improper ferroelectrics, and how different driving mechanisms of ferroelectricity can be utilized to design highly conducting polar materials. I will conclude by introducing developments in correlated materials design that can enable designing Mott ferroelectrics.