Increasing reproducibility of first principles methods and availability of computer power made first principles calculations an integral part of solid state physics and materials science. It is now possible to support and reproduce various experimental observations ab initio, and furthermore, it is also common to solve the inverse band structure problem to perform materials by design, i.e. to predict yet-to-be-synthesized solid compounds with desired electronic functionalities.
In this talk I am going to discuss some of my group’s recent efforts to perform correlated materials design. Correlated electronic phenomena, such as heavy fermion or Mott insulating physics require methods that go beyond the commonly used workhorse of materials simulations, the density functional theory (DFT). After a brief introduction of one such method, namely the Dynamical Mean Field Theory (DMFT), I will explore how DFT+DMFT can be used to come up with novel compounds that can be used as transparent conductors. Specific examples will include vanadates and niobates, and their double perovskites which display interesting Hund’s physics.