Computational Materials Science

Computational Materials Science

Welcome to the website of Computational Materials Science group at the department of Physics of Isfahan University of Technology. The specific aim of our group is to study materials and nano structures by using modern quantum mechanical methods and techniques, including density functional theory, time dependent density functional theory, full potential and pseudopotential techniques, ....

Please see the QSM group homepage for more details.

We are active in the following research areas (for details click on the  pictures):


Novel magnetic systems

Magnetic thin films and nanostructures
p orbital magnetism
Half-metallic alloys
Diluted wide-gap magnetic semiconductors


Molecule adsorption on surfaces and nanoclusters




Semiconductor nanoclusters

Functional materials

Thermoelectric materials


Solar energy materials

Optical materials