Content of review 1, reviewed on March 04, 2021

Comments to the Author Duy et al. studied the "Feature-rich structural, electronic, magnetic and optical properties of the fluorine- and nitrogen-incorporated CaF2 compound" 1. I am a bit not sure about the room temperature stability and existence of CaF2? 2. It will be good if molecular dynamics simulation is performed at 300 K to confirm stability. 3. Author have used GGA-PBESol is ita good approximation for electronic calculations? 4. The author has claimed that CaF2 is useful in optoelectronics however I can see its bandgap is too high ¬10 eV (insulator) far beyond UV-Vis range. 5. Why spectra of imaginary dielectric function is shown up to 5 unit in FIGURE 7? 6. Please discuss more the origin of magnetic moment on N doping? 7. How do the electronic properties vary with B, C, and O doping with increasing and decreasing valence electrons?

Source

    © 2021 the Reviewer.

Content of review 2, reviewed on April 01, 2021

Comments to the Author The authors have revised well. However, I request the author to make highlight wherever corrections are made.

Source

    © 2021 the Reviewer.

References

    M., H. D., Khanh, N. D., Van, O. V., Bakhtiar, U. H., F., R. J., H., C. G. 2021. Feature-rich structural, electronic, magnetic and optical properties of the fluorine- and nitrogen-incorporated CaF2 compound. International Journal of Quantum Chemistry.