Materials Theory

Arun Bansil (Physics)

The developments in computational power have led to entirely new theoretical approaches to materials science. The theoretical effort at NU closely complements and strengthens the experimental activities in this area. For example, theories of solidification and surface deposition are crucial to predicting the microstructure of technologically important materials, such as nanomaterials used in increasingly smaller devices used in the electronic industry. Theoretical approaches to complex materials like oxides will lead to improved understanding of high temperature superconductors, ferroelectrics and colossal magneto resistive (CMR) materials.

The role of sophisticated first-principles simulations has been widely recognized as being of crucial importance in developing an understanding of the electronic structure and properties of wide classes of materials. In this way a microscopic basis of structure-property relationships can be adduced, and fruitful avenues of further experimental and theoretical research often identified. Professor Bansil's group has developed powerful codes and methodologies that allow the treatment of very complex ordered and disordered materials with tens of atoms/unit cell in the presence of possible co-linear magnetic ordering on one or more sites in the lattice. In support of the experimental program proposed these calculational techniques will be brought to bear on the materials being considered in this proposal once the specifics of these systems (structure, chemical composition, etc.) become clear. Bansil's work will guide several experimental techniques by first principle calculations about interatomic binding forces leading to unique nano-structural behavior.