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Suppose the electrocatalysis time is 8h
10 August 2024 5,677 2 View
After COVID-19 it has seen that EFL learners technological affiliation has raised. In addition, in the post-COVID period learners started to engage AI technologies like ChatGPT while learning...
08 August 2024 8,964 4 View
Hello, Can anyone provide me with the absorption coefficient of methane gas at 7.7 um? Any reference?
06 August 2024 980 5 View
Hello everyone！ I am currently exploring the performance of large models in understanding knowledge in specific domains, and attempting to construct a knowledge framework similar to what...
05 August 2024 5,729 2 View
Regarding a model for simulating battery charge and discharge, what do you consider to be high fidelity? What is the acceptable percentage of error (regardless of the metric)? Could you suggest...
03 August 2024 5,358 0 View
I used humic acid at 0.044 g/kg soil in my pot experiment. But finally, I have to recommend kg/ha. Each pot's soil weight was 11 kg. What is the solution?
02 August 2024 7,186 6 View
need to open an account to upload my published papers
01 August 2024 9,255 1 View
All plants are green but some of these plants becomes yellow. I did not found any reason. Please help me to find out the real problem.
01 August 2024 589 4 View
I am using a Bruker 600M solid-state NMR spectrometer with a Micro 2.5 microimaging system. The test sample is a tube of 1M LiCl aqueous solution, and the nucleus detected is 1H. I am trying to...
01 August 2024 9,227 1 View
Please Help Us Urgently
01 August 2024 711 1 View
how to fix this error, from phq_readin : error # 1 DFPT with the Blochl correction is not implemented I am attaching my ph.in file.
23 July 2024 4,649 2 View
Dear all, I want to calculate the phonon dispersion of 4CNR-1-0 (structure is in Fig. 2 (b) in this article Designing coved graphene nanoribbons with charge carrier mob... ) and then calculate...
17 June 2024 6,911 2 View
I am trying to calculate lattice thermal conductivity using Slack model. In Slack model the lattice thermal conductivity is proportional to (Debye temperature)^3. Can I use the Debye temperature...
11 June 2024 1,719 1 View
I am trying to perform ph.x calculations on lead-halide perovskite primitive cell with `8 8 8` k points in scf calculation and `6 6 6` q -point grid. The calculation is computationally expensive...
12 May 2024 6,276 0 View
I am attempting to reproduce phonon surface state calculations using the Wannier tools package. In the first step, I aim to obtain the phonon tight binding Hamiltonian from force constants or...
01 May 2024 3,029 2 View
I am aware that periodically layered media (if structured properly) can produce bandgaps, however I have never found a great explanation for this in the phononics case. Can someone please provide...
30 April 2024 9,681 4 View
When using DFPT or the finite displacement (also known as the frozen phonon) method to compute surface phonon spectra, it is generally necessary to perform high-precision optimization on the slab...
22 April 2024 8,385 0 View
I have a long-standing question that I hope you can help me with. In phonon calculations within QE, we obtain vibration frequencies and eigenvectors from the matdyn.out file. I am particularly...
07 April 2024 299 3 View
If we aim to compute the surface phonon lifetime of a Cu(111) surface, the second and third-order force constants are essential (to put in Boltzmann transport equation). However, to my knowledge,...
07 April 2024 6,677 4 View
As we know, for Raman spectroscopy, a change in dielectric constant is required w.r.t. phonons, which does not apply to metals. Therefore, pure metals are Raman inactive. Also, this 1000 cm-1 peak...
02 March 2024 1,856 4 View
