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Electronic structure of NaWO: Role of the impurity potential
Priya Mahadevan, Roby Cherian, K. J. Sankaran +1
We have performed {\it ab-initio} electronic structure calculations to determine the evolution of the electronic structure of WO with Na doping. Na doping introduces an additio…
Role of semi core levels in determining the band-gaps of semiconductors: First-principles calculations with model Hamiltonians
Roby Cherian, Priya Mahadevan, Clas Persson
First principle calculations based on LDA/GGA approximation for the exchange functional underestimate the position of the semi core 3d levels in GaX (X = N, P and As) semiconductor…
Bulk and nano GaN: Role of Ga d states
Roby Cherian, Priya Mahadevan
We have studied the role of Ga 3d states in determining the properties of bulk as well as nanoparticles of GaN using PAW potentials. A significant contribution of the Ga d states i…
Elastic Properties of Carbon nanotubes : An atomistic approach
Roby Cherian, Priya Mahadevan
Energetically the single sheet of graphite (graphene) is more stable than the nanotube. The energy difference between the two systems can be directly related to the strain energy i…