• YST

    YST - Young Scientist Training Program

    Group (Research interest) Density functional theory (DFT) based first- principles calculations on the materials.
    Leader Iyyappa Rajan PANEER
    Introduction My research work is primarily focused on the density functional theory (DFT) based first-principles calculations on the materials. The wide applicability of computer simulations in understanding the fundamental properties of materials such as crystal structure, electronic structure, thermodynamics, magnetic, electrical and mechanical properties have been useful in the industrial sector. In particular, first-principles calculations based on density functional theory (DFT) are known for their high accuracy in understanding the fundamental properties of materials. The total energy can be obtained by solving Kohn-Sham equation self-consistently and the structure was optimized to obtain the lowest energy and thus the stable structure can be realized in this method. All the three major physical properties (magnetic, electric and optical) are closely related to the electronic structure of a material and the first-principles calculations turned out to be highly accurate in predicting these physical properties in most of the cases. The current interest of materials is multiferroic materials, catalytic materials, metal oxides, and Fe related systems. I routinely compare the results obtained from these calculations with experiments in many cases.
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