An Electronic Structure Tool for Beginners

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The conductor, semiconductor (Direct and Indirect band gap) and insulator plays important role in the Physics and Materials research fields. Almost all the materials have some kind of electronic properties. We have performed the calculation to study the band structure and Density of State (DoS) by using WIEN code in Density Functional Theory (DFT) Method. In this work, the band structure calculation is performed for Manganese (Mn), Silicon (Si)-Indirect band gap, Indium phosphorous (In-P) direct band gap and Bromine (Br) which closely agree with the available experimental results. Further, from the study of total and partial Density of State of Mn, vSi, In-P and Br it is observed the materials are Conductor, Semiconductor (Indirect and direct band gap) and Insulator. Initially the structure is optimized with the existing lattice parameters and the electronic properties are determined for the optimized structure. The band profile and DoS histograms are suggested the mobility of electrons from valence band to conduction band. The existing / non existing energy gap in between the valence and conduction band is explored the conducting nature of reported materials.