First principles calculations of Zr/ Nb doped GaN

S. Ramesh and S. Marutheeswaran

a Department of Chemistry, Pondicherry University, Pondicherry-605014

b Saveetha School of Engineering, Saveetha University, Chennai-602105

Ramesh, He is an Active research member in the Department of Science and Humanities at Saveetha University, Chennai. His research  is mainly focused on nanocomposite materials in both synthesis and theoretical simulation study. He has been in this research field since 2005 at pondicherry university after his M.Sc (chemistry) degree. Materials chemistry it  is a multidisciplinary field which he found very interesting, challenging and application orientated in chemistry.  His main field of study is synthesis and characterization of naocomposites. He has published his research work in peer reviewed journals.


S. Marutheeswaran, A research scholar in the department of chemistry, pondicherry university, Pudhucherry, India. His research field is in theroritical simulation and DFT calculations on various type of Inorganic and Organic materials for semicondutor and magnetic application. He pubilished papers in peer reviewed journals (Tetrahedron and Polyhedron)


Understanding the electronic, magnetic and structural properties of GaN nanostructures is instrumental in future semiconductor applications. The electronic and magnetic properties are identified to depend significantly on the presence of defects. Here we report our recent theoretical studies on Zr/Nb doped GaN using full potential linearized augmented plane wave method within the local spin density approximations. Density functional theory (DFT) is a conceptual development, which could be used to simplify the problem in computation of materials. We examine energy band structures, densities of states, charge distributions, and local magnetic moments and anticipate the properties of these promising systems for applications in semiconductor and spintronic devices.

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