Department of Physics, Panjab University, Chandigarh, India

Department seminar

Date and time: 6 February 2015 (Friday), 4:00 pm
Venue: Seminar Hall

Title: Characterizing materials and nanomaterials with density functional theory

Speaker: Dr. Ranjan Kumar, Department of Physics, Panjab University, Chandigarh

Abstract: This talk will focus on applications of DFT techniques to study and characterize a variety of materials. Starting with few atoms and molecules one can deal with systems involving thousands of atoms. In past three years students in our group have extensively used DFT techniques to explore fascinating properties and applications of materials. In our group we use mainly SIESTA and Quantum Esspresso. The materials which have been studied include Doped Fullerenes, carbon nanotubes, Metal oxides, Heusller alloys, nanocomposites, Dilute magnetic semiconductors and thermoelectric materials. We found that one can predict/tune mechanical, electronic and optical properties very close to the experiments. This motivates us to pickup new materials for the study and characterize them. We have also studied the effect of pressure on electronic and optical properties. DFT may also be used to study the effect of different defects on materials. Apart from electrical conductivity and thermal conductivity one can compute dielectric function, absorption spectra, optical conductivity, refractive index, reflectivity and energy loss function using DFT.