Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations
, Juan Ángel Sans 1, Placida Rodríguez-Hernández 2 and Alfonso Muñoz 2
Ulrich Schwarz
Round 1
Reviewer 1 Report
I recommend the authors:
1- To put more time and effort to complete their manuscript by appropriate information about the details of experiments and computational procedures.
2- To emphasize that the manuscript does not include new experimental or computational results. Rather, it sheds light on previously published results based on a combined approach.
Author Response
Reviewer #1
I recommend the authors:
1- To put more time and effort to complete their manuscript by appropriate information about the details of experiments and computational procedures.
Answer: We thank the reviewer for this suggestion. We have added a new section to describe in a general way the details of experiments and computational procedures. Specific details of experiments and computational procedures for each studied material are provided in the papers cited in this work.
2- To emphasize that the manuscript does not include new experimental or computational results. Rather, it sheds light on previously published results based on a combined approach.
Answer: We thank the reviewer for this suggestion. We have changed the title and added new sentences to the abstract to make clear that we do not provide new experimental or computational results and that the focus of the paper is to shed light on previously published results based on a combined experimental and theoretical approach.
Reviewer 2 Report
The authors in their essay give reasons for using a complex of experimental and theoretical methods for studying matter at high pressures.
As an example, they cite the results of the some examples study of the use of the proposed methodology in different areas, some of them being hot topic areas, such as phase change memories as well as thermoelectric and topological materials.
In this work, the authors have emphasized the need for combining experimental and theoretical results in order to achieve a deeper understanding of materials properties with a high degree of confidence despite the limited number of resources. In particular, the authorshave shown that the study of lattice dynamical properties can be greatly benefited from this strategy. The authors have shown a number of examples where the synergetic and complementary views provided by both experiments and simulations and pursued by the MALTA-CONSOLIDER TEAM in Spain have helped to understand a wide variety of phenomena.
The manuscript includes interesting and important results, and I think they are worth to be published in Minerals. However I have some suggestions to improve this manuscript. Below is a list of suggested corrections:
Figure 1. In the image, the position of the upstroke (left) and downstroke (right) is reversed.
Figure 4. In the image, the position of the low frequency range (left) and high frequency range (right) is reversed. It is better to emphasize the space group designation in italics.
The introduction is written without the use of links. Perhaps this is suitable for writing an essay style article. But nevertheless, this is quite unusual for the reader. It would be nice if the authors cited references to works where the use of one research method is not enough to obtain high-quality results and conclusions.
Author Response
Reviewer #2
The authors in their essay give reasons for using a complex of experimental and theoretical methods for studying matter at high pressures.
As an example, they cite the results of the some examples study of the use of the proposed methodology in different areas, some of them being hot topic areas, such as phase change memories as well as thermoelectric and topological materials.
In this work, the authors have emphasized the need for combining experimental and theoretical results in order to achieve a deeper understanding of materials properties with a high degree of confidence despite the limited number of resources. In particular, the authors have shown that the study of lattice dynamical properties can be greatly benefited from this strategy. The authors have shown a number of examples where the synergetic and complementary views provided by both experiments and simulations and pursued by the MALTA-CONSOLIDER TEAM in Spain have helped to understand a wide variety of phenomena.
The manuscript includes interesting and important results, and I think they are worth to be published in Minerals. However I have some suggestions to improve this manuscript. Below is a list of suggested corrections:
Figure 1. In the image, the position of the upstroke (left) and downstroke (right) is reversed.
Answer: We thank the reviewer for this remark. Curiously, we have checked Figure 1 and found no mistake. We think that the problem arises in the pdf file sent to the reviewers that is generated from the original Word file by the journal submission web page.
Figure 4. In the image, the position of the low frequency range (left) and high frequency range (right) is reversed. It is better to emphasize the space group designation in italics.
Answer: We thank the reviewer for this remark. Again, we have checked Figure 4 and found no mistake. Again, we think that the problem arises in the pdf file sent to the reviewers that is generated from the original Word file by the journal submission web page.
The introduction is written without the use of links. Perhaps this is suitable for writing an essay style article. But nevertheless, this is quite unusual for the reader. It would be nice if the authors cited references to works where the use of one research method is not enough to obtain high-quality results and conclusions.
Answer: We again thank the reviewer for this remark. We agree with the revieweer that an introduction written without the use of links is quite unusual. In fact, it is just the opposite of what we actually do when we write a regular scientific paper reporting new results on the study of the effect of pressure in materials properties. In regular articles we tend to include a lot of links to justify the work already done on a certain material in order to justify the reported work. On the other hand, I (F.J. Manjón) must admit that during my career I have found a large number of papers in the literature where the use of one research method is not enough to obtain high-quality results and conclusions and this has been discussed at lenght in our regular papers. For this essay, we prefer not to include those links regarding mistaken works because there are too many and we do not want to put emphasis on it. All scientist are aware of these studies in one way or another in their own research fields. Rather, we want to put the focus on the strategy that the combined experimental and theoretical study is much better than single experimental or theoretical studies alone. Noteworthy, many high-impact factor journals are now aware of this and claim for combined studies prior to accept papers for review. Moreover, we are also aware that other research groups follow this strategy of combined experimental and theoretical works; however, we consider that it is not appropiate to also cite these groups. We could cite some groups but surely we will left others aside.
Reviewer 3 Report
The authors present an overview on the activities of a spanish consolidator team, which studies materials properies by concerted investigations usually involving theoretical lattice dynamics studies. The manuscript is well structured with suitable figures, title and abstract are concise.
The results merit publication provided that the following remarks are taken into account by the authors:
- The technique of combining experimental and theoretical results is the usp of the present manuscript, but has certainly been employed by other groups or instituions before. A few examples plus references are required.
- I find the investigation of the phase transition orders most thrilling. However, I believe that the destinction between a higher order transition and a pronounced anisotropy deserves same sharper destinction - and that the contribution and its readers would greatly benefit from it.
- Lines and symbols in the figures are to faint and should be improved
- Some special characters (obviously greek) are missing in the manuscript (see modificatons in lines 290, 382-384, 390, 496)
- Correct flaw in line 83 (harldy instead of hardly)
- Correct a extraordinary into an extraordinary in line 437
Author Response
Reviewer #3
The authors present an overview on the activities of a spanish consolidator team, which studies materials properies by concerted investigations usually involving theoretical lattice dynamics studies. The manuscript is well structured with suitable figures, title and abstract are concise.
The results merit publication provided that the following remarks are taken into account by the authors:
The technique of combining experimental and theoretical results is the usp of the present manuscript, but has certainly been employed by other groups or instituions before. A few examples plus references are required.
Answer: We thank this comment of the reviewer. I believe that what the reviewer #3 says is true, as we have already answered to reviewer #2. Surely, the groups inside the MALTA Consolider Team are not the only ones nor the first groups embracing combined experimental and theoretical studies of materials properties. Moreover, it is not the object of this paper to claim that the groups inside the MALTA Consolider Team are not the only ones nor the first groups following this procedure. Correspondingly, we think that it is not needed to say and cite other groups that are followign this procedure. We have found in the literature many examples of it so it would be impossible to cite all groups following this procedure. We have also found many groups that do not follow this procedure and that have reached wrong results because the lack of comparison of experimental and theoretical results. Again, it is not our intention to point such groups. The main point of the paper is to emphasize that this strategy of doing combined experimental and theoretical studies leads to highly accurate results with relatively few resources.
I find the investigation of the phase transition orders most thrilling. However, I believe that the destinction between a higher order transition and a pronounced anisotropy deserves same sharper destinction - and that the contribution and its readers would greatly benefit from it.
Answer: We understand this comment of the reviewer since phase transitions of order higher than 2 are not common in the literature and they are object of studies in the last decade. Unfortunately, we cannot provide in this work details regarding higher order transitions and pronounced anisotropy. These two terms have nothing to do and certainly it could be a matter of debate. I refer to the reviewer and the readers to the original works where phase transitions of order higher than 2 are reported so that they can judge if we are facing a true phase transition or just a pronounced anisotropy of a given structure.
Lines and symbols in the figures are to faint and should be improved.
Answer: We thank the reviewer for this comment. We have tried to improve the quality of most figures in the new version of the manuscript.
Some special characters (obviously greek) are missing in the manuscript (see modificatons in lines 290, 382-384, 390, 496).
Answer: We thank the reviewer for this comment. We checked that the special characters are not missing neither in our manuscript nor in the pdf file we have generated. We speculate that this could have happened with a pdf file generated by the journal web page from our original Word file.
Correct flaw in line 83 (harldy instead of hardly)
Answer: Corrected.
Correct a extraordinary into an extraordinary in line 437
Answer: Corrected.
Reviewer 4 Report
This is a rigorous very well-written manuscript dealing with a variety of materials and phenomena (RE-sesquioxides, topological insulators, metavalent compounds, phase transitions, etc.) where computational and experimental lattice dynamics-based techniques can throw light when exploring the response of hydrostatic pressure. The authors have long-term expertise in this topics as reflected by the number of publications that appear in the reference list, and have shown in this manuscript that they know how to extend previous knowledge to new systems and behavior. My recommendation towards publication is positive.
(Please, notice that, at least in my pdf file, some symbols are missing, for example in lines 382, 386, caption of Figure 4, and below)
Author Response
Reviewer #4
This is a rigorous very well-written manuscript dealing with a variety of materials and phenomena (RE-sesquioxides, topological insulators, metavalent compounds, phase transitions, etc.) where computational and experimental lattice dynamics-based techniques can throw light when exploring the response of hydrostatic pressure. The authors have long-term expertise in this topics as reflected by the number of publications that appear in the reference list, and have shown in this manuscript that they know how to extend previous knowledge to new systems and behavior. My recommendation towards publication is positive.
(Please, notice that, at least in my pdf file, some symbols are missing, for example in lines 382, 386, caption of Figure 4, and below)
Answer: We thank the reviewer #4 for the positive comments. Regarding the lack of symbols, we checked that symbols are not missed neither in our manuscript nor in the pdf file we have generated. We speculate that this could have happened with a pdf file generated by the journal web page from our original Word file. Note that our generated pdf does not show line numbers but all reviewers refer to lines with definite numbers that must be generated in the pdf of the journal web page.
Reviewer 5 Report
This work by Manjón and co-authors was unfortunately prepared in a very sloppy fashion. A general summary of this work from this reviewer is the collection of calculated and measured of 6 unrelated materials. Some out of these presented 6 materials have been published elsewhere by the authors. The authors simply copied and pasted these figures from other publications into this work, which is unacceptable. The authors submitted this work as an "essay", but the authors should have submitted as a "review" or "minireview" of their own work.
Other major problems:
1) the title is too general and broad, even for a review article. This work is just a review of their own studies, and the title should definitely include the name of 6 materials mentioned in the text.
2) This manuscript has no single sentence for the description of methodology for both experimental measurement and calculations.
3) The two thought experiments mentioned in the introduction are tediously long and unnecessary. The importance of combining experimental and computational results is very well-known and easy to understand.
4) The direct copy-and-paste utilization of published figures should definitely be taken care of. Otherwise, copyright issue may arise.
Author Response
Reviewer #5
This work by Manjón and co-authors was unfortunately prepared in a very sloppy fashion. A general summary of this work from this reviewer is the collection of calculated and measured of 6 unrelated materials. Some out of these presented 6 materials have been published elsewhere by the authors. The authors simply copied and pasted these figures from other publications into this work, which is unacceptable. The authors submitted this work as an "essay", but the authors should have submitted as a "review" or "minireview" of their own work.
Answer: We regret to see that the reviewer #5 interprets our work as a review or as a minireview. We have clearly stablished that this is an essay whose main focus is to stress the importance of performing combined experimental and theoretical works, specially regarding lattice dynamical properties at high pressures. To clarify it we have modified the title of he paper and we have slightly modified the structure of the manuscript by including some sections and subsections. On the other hand, it is quite unfortunate that the reviewer #5 thinks that we work in a very sloppy fashion since this is not our style. It is clear that the combined experimental and theoretical work that we perform at the MALTA-Consolider Team is not an easy task that requires understanding of experimentallists and theoreticians, even between phicisists and chemists, that use to have a different language and a different approach to similar problems. This work shows how our combined methodology is applied to 6 unrelated classes of materials. On the other hand, it is not true that we have copied and pasted figures from other publications. We have not only cited all the publications related to the corresponding figures, but also modified conveniently the figures so as to avoid copyright issues. In any case, we have fully revised all the figures and have tried to modify them properly.
Other major problems:
1) the title is too general and broad, even for a review article. This work is just a review of their own studies, and the title should definitely include the name of 6 materials mentioned in the text.
Answer: We thank the reviewer for this suggestion. We have to remark that this is not a review. It is an essay whose focus is to shed light on the importance of combined experimental and theoretical approach to study materials properties, especially at high pressure and especially regarding lattice dynamics studies. That is the reason for the title and that is the reason why all figures correspond to lattice dynamics studies in different materials. We have slightly changed the title, as already commented.
2) This manuscript has no single sentence for the description of methodology for both experimental measurement and calculations.
Answer: We thank the reviewer for this suggestion that it is similar to that posed by reviewer #1. We have slightly modified the structure of the manuscript to clearly identify the methodology, on one hand, and to provide a general description of experiments and calculations, on the other hand. The reader can find the specific description of experiments and calculations for each material in the corresponding literature given in each subsection of section 4.
3) The two thought experiments mentioned in the introduction are tediously long and unnecessary. The importance of combining experimental and computational results is very well-known and easy to understand.
Answer: We thank the reviewer for this suggestion. We agree with the reviewer that the importance of combining experimental and computational results is very well-known and easy to understand for many people, but we think that it cannot be so easy for many other people. If it was so well-known and easy to understand for all people then a big number of published works would follow this procedure. Unfortunately, this is not the case and many published works either do not combine experiments and calculations or even do not combine several experimental measurements or different types of calculations in order to obtain results with a high degree of accuracy. We must note that only reviewer #5 has made a comment regarding the innapropiate use of the two thought experiments. Other reviewers have posed no objection to this way of reasoning.
4) The direct copy-and-paste utilization of published figures should definitely be taken care of. Otherwise, copyright issue may arise.
Answer: We thank for this comment. As already stated, it is not true that we have copied and pasted figures from other publications. We have not only cited all the publications related to the corresponding figures, but also modified conveniently the figures so as to avoid copyright issues.
Round 2
Reviewer 5 Report
The authors have addressed all my concerns in the last version of the manuscript.
