First-principles Investigation on Structural and Electronic Properties of Cubic Na2O
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Abstract
The structural and electronic properties of cubic Na2O were investigated by first-principles calculations. The calculated structural parameters (a, 𝑩0 , and 𝑩'0 ) 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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