Electronic Structure of Materials From First Principles

Dr. Pushpa Raghani
Boise State University
Deppartment of Physics


Many properties of materials can now be determined from the fundamental equations governing the state of electrons. This has opened up avenues for designing new materials of desired properties by using computational methods. In this talk, a brief overview of the most widely used computational approach – density functional theory (DFT), will be presented. DFT has been successfully applied to predict properties of bulk- as well as complex nano-materials. I will present my work on determining electronic, structural and magnetic properties of surfaces and nano-structures. Various other possible applications such as determining interface properties and activation energies, phase changes as a function of doping and vacancies will also be discussed.