which you submitted to Molecular Physics has now been reviewed and the referee comments are included at the bottom of this email. You will see that the report recommends substantial revision; we hope that you will be able to undertake this and look forward to receiving a revised manuscript in due course.

Referee: 1

Comments to the Author
Although your manuscript presents an interesting subject, there are several shortcomings of analysis. Important issues need to be clarified. You must explain better about: i) how did you get Formation Energy; ii) to show theoretical calculation details; iii) optical properties without analysis details; iv)a comprehensive review of the English language is needed throughout the text.

Important issues need to be clarified, as shown below:
1.        How to choose the value of scissors operator?
2.        In conclusions, “Based on lattice constants and formation energies, we predict that the M1 and M2 models should be the most stable and the most unstable structures” and “All three models of compound CuGaGeSe4 are naturally stable” are inconsistent. What point of view do you want to express?
3.        What’s the meaning of “formula” in Equ. (1) and (2)
4.        What is the research significance of optical properties? Please combine the experimental data and explain it.
5.        It is recommended to establish a larger super cell for calculation to improve the accuracy.


Referee: 2

Comments to the Author
In this paper, the electronic structure, elastic and optical properties of the defect adamantine compound CuGaGeSe4 in I 4 structure are studied using first-principles calculations. Based on the studies, three independent atomic arrangements are acquired and the most stable atomic arrangement is predicted according to the lattice constants and formation energies. The elastic constants and hence the axial thermal expansion coefficients are calculated. The optical properties including the dielectric function, refractive index and absorption spectrum are depicted. The calculated zero frequency limits 1(0) ε and n(0) are close to the other theoretical values. This work is interesting, and I suggest that it is acceptable for publication after consideration of the following revisions:
1.        In Sect. Conclusion, the authors said: we predict that the M1 and M2 models should be the most stable and the most unstable structures of compound CuGaGeSe4 in I 4 structure. However, they said later: All three models of compound CuGaGeSe4 are naturally stable. Please give the clearer and more accurate statements and explanations.
2.        Lines 1-2 from bottom on page 5, The difference between the calculated formation energies of the three models is … should read: The differences between the calculated formation energies of the three models are…
3.        Line 11 on page 9, its elastic constant   should read: its elastic constants
4.        Lines 6, 14 on page 8, Line 13 on page 9, that of..  should read: those of…

我没有对审稿人1的最后一个意见进行重新计算，因为太费时间和资源了，但是我说会在以后的工作中采纳这个意见。
不知道修改后接收几率大吗，毕竟是大修啊 没经验。。。 返回小木虫查看更多