Understanding unusual properties of advanced materials from first principles

events hall

Prof. Leeor Kronik


David Wang Auditorium, 3rd floor Dalia Meidan Bldg.


Advanced materials often exhibit unusual mechanical, electrical, optical, or magnetic
properties that cannot be explained by textbook models. Understanding these properties, and
the mechanisms through which they emerge from the underlying chemical composition and
structure, requires a first principles approach that relies on nothing but the constituent atomic
species and the laws of quantum mechanics.

In this talk, I will demonstrate how first principles calculations are used to explain and even
predict unusual effects in several different classes of materials. Specifically, I will focus on:


  1. Structure and optical function in biogenic and bioinspired molecular crystals;
  2. Interfacial ferroelectricity in conducting 2d materials;
    And in as much as time permits:
  3. Dynamical defect phenomena in halide perovskites for photovoltaic applications;
  4. Magnetic and spintronic phenomena in molecular crystals and junctions.

Throughout, I will emphasize insights gained from an active dialogue between theory and
experiment, as well as remaining theoretical and computational challenges.

Host: Prof. Eugen Rabkin