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Density Functional Theory:Band Structure


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

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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  • Density Functional Theory:Band Structure

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Authors

Jameson Maibam
Department of Physics, Assam University, Silchar-788011, India
KH. Kabita
Department of Physics, Assam University, Silchar-788011, India
B. Indrajit Sharma
Department of Physics, Assam University, Silchar-788011, India
Ramendu Bhattacharjee
Department of Physics, Assam University, Silchar-788011, India
R. K. Thapa
Department of Physics, Mizoram University, Tanhril, Aizawl-796009, India
R. K. Brojen Singh
School of Computational and Integrative Sciences, JNU, New Delhi-110067, India

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.