Abstract
Here we have studied about TlFe2Se2, which belongs to the 122 type (Ternary Iron Selenides) of the iron chalcogenide group and calculated its electronic structure and magnetic properties. This compound has a superconducting property with a transition temperature around 35 K. By Density Functional Theory (DFT) approach we have tried to describe various superconducting properties of the TlFe2Se2 material. Here Quantum Espresso approach of DFT is used to calculate the following properties of TlFe2Se2 (i) The Self Consistent field (SCF) and the prediction of cut-off wave function from it and (ii) the description of Band Diagram and Density of states (DOS).
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