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.