Informatics Publishing Limited

Jameson Maibam ¹, KH. Kabita ¹, B. Indrajit Sharma ¹, Ramendu Bhattacharjee ¹, R. K. Thapa ², R. K. Brojen Singh ³

Affiliations
1 Department of Physics, Assam University, Silchar-788011, IN
2 Department of Physics, Mizoram University, Tanhril, Aizawl-796009, IN
3 School of Computational and Integrative Sciences, JNU, New Delhi-110067, IN

Abstract

Density functional theory (DFT) methods are the most widely spread ab initio methods in computational material science and solid state physics. DFT starts with a consideration of the entire electron system. The wave function of the electron system is a function of 3N variables. However, within DFT all aspects of the electronic structure of the system of interacting electrons in an external potential are completely determined by the electronic charge density ρ(r). The charge density is a function of only three variables. As an example, electronic band structure of VC and VN are calculated using DFT.

Keywords

Density Functional Theory, Energy Band Structure.

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