Ab Initio materials design

	Computation of groundstate electronic properties of semiconductors and insulators by DFT.
	Ab initio computation of thermodynamic properties of ceramics and semi-conductors..
	Vibration analysis and phonon properties.
	Derivation of reaction chemistry of ceramics and oxides at high temperature. Reaction phase diagrams. Thermodynamics of oxidation of high temperature ceramic materials.

Ab initio software used are  Wien2k and Phonon. Wien2k runs on a Linux Cluster.

Projects :

1. Modelling chemical behaviour of non-oxide ceramics : A tool for virtual design and virtual study. DRDO, Government of India .

2. Computational study of boron carbide-silicon carbide (B₄C-SiC) systems.  DMRL, Government of India .

References :

        1. Chemical reaction on an oxide surface : Molecular mechanics simulation. MSc Thesis, Ms Sangita Saha 2003

        2. Reactions on the oxide surface : A theoretical         study.    MSc Thesis, Subhranshu Chatterjee, 2001