In the Theoretical Materials Physics Group, we use state of the art first principles methods to perform materials by design: Not only explain, but also predict the properties of crystalline matter, and come up with new compounds with superior physical properties. Our research interests lie on the intersection of solid state physics, structural chemistry, and materials science. Our long term research goal is to identify materials realizations of the exotic phases in condensed matter.
We work on a wide array of materials that host interesting phenomena, such as ferroelectrics, multiferroics, spin-orbit coupled Mott insulators, and high temperature superconductors. Our ab initio tool box includes not only the standard Kohn-Sham Density Functional Theory (DFT), but also more advanced methods that build upon DFT, such as the Embedded Dynamical Mean Field Theory, and evolutionary structure prediction algorithms. See the research page for more details.
March 2019 - Amartya, Dominique, Ezra, Nikos, and Shutong gave contributed talks at the APS March Meeting in Boston!
October 2018 - Paper on magnetism of the 3d-5d compound Sr3NiIrO6 published in PRB:
Nature of the magnetic interactions in Sr3NiIrO6
September 2018 - Arpita's review article on the applications of DFT + DMFT on arXiv:
July 2018 - Nature News & Views article on the ferroelectricity in ultrathin In2Se3:
Stable and switchable electric polarization in two dimensions