First-principles Investigation on Structural and Electronic Properties of Cubic Na2O

Authors

  • T. Noinonmueng College of Nanotechnology, King Mongkut’s Institute of Technology Ladkrabang, Bangkok, 10520 Thailand
  • K. Phacheerak College of Nanotechnology, King Mongkut’s Institute of Technology Ladkrabang, Bangkok, 10520 Thailand

Keywords:

Na2O, electronic structure, first-principles

Abstract

The structural and electronic properties of cubic Na2O were investigated by first-principles calculations. The calculated structural parameters show a good agreement with the available values. Furthermore, the electronic band structure and density of states were obtained. We found that the cubic Na2O is a direct band gap material. In addition, the electron localized function (ELF) was analyzed to give more explanation of the bonding nature of cubic Na2O. The ELF analysis indicates that the Na-O band is a typical ionic bond. The analysis details were presented and discussed.

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Published

2020-06-30

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Articles