Questions tagged [experimental]

Questions about experimental science related in any way to matter and of interest to some matter modelers.

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6 votes
0 answers
46 views

Compute bulk electrical conducitivity from single-crystal measurements [closed]

If I have single-crystal measurements of electrical conductivity along 3D axes (considering for example anisotropic materials), is there any straightforward way to compute the bulk (global) electrical ...
10 votes
1 answer
148 views

Can electron-phonon coupling be extracted from the dielectric function?

Computationally, there are various ways to calculate the electron-phonon coupling constants as a function of phonon index and momentum. My question is about the reverse process. Let us say that an ...
  • 303
10 votes
1 answer
157 views

Is it possible to experimentally verify this collision rate formula?

Background Let's say I have the $i$'th gas molecule with velocity $\vec v_i(t)$ at time $t$. To find the net displacement $s_i$ we integrate with respect to $t$: $$ \vec s_i = \int_{0}^{t} \vec v_i(t')...
12 votes
2 answers
89 views

What are properties of interest for energy storage materials?

In the field of simulation for energy storage materials, there is always a gap between theoretical calculations and demand for experimentalists. What could be directly calculated from ab initio ...
  • 3,609
12 votes
1 answer
212 views

What are the databases of semiconductor properties?

Is there any database listing the experimentally-determined properties of semiconductor materials - things like Band Gap and Electron Mobility. These are easily found for common materials like ...
  • 271
8 votes
1 answer
127 views

If a molecule's theoretical formation energy is positive, can it still be synthesized?

I have designed a molecule using hydrocarbons A and B. I am getting the formation energy slightly positive (~0.04 eV). As per my experience, any positive formation energy means that the designed ...
  • 1,643
8 votes
1 answer
165 views

How to calculate the volumetric energy density of a molecule?

I am trying to store hydrogen in a hydrocarbon. The example can be taken as cyclohexane ($\ce{C6H12}$) which is in a hydrogen-rich state. Its hydrogen-lean state is Benzene. I want to calculate the ...
  • 1,643
5 votes
1 answer
925 views

Order of diffraction pattern confusion in XRD experiment

Somewhere I came across this phrase: "expected diffraction angle for first order reflection." With respect to XRD do I take this as a rule of thumb that the diffraction will always be a ...
8 votes
1 answer
110 views

What phosphorescence material emits light for a 1 hour period?

I am looking for a phosphorescence material that emits light (400nm - 600nm). The trick is I need the material not to heat up when absorbing or discharging the light, so basically, I hope it maintains ...
18 votes
1 answer
481 views

Theoretical paper was rejected by the editor due to no experimental data: Is this common?

This may be a sensitive question that may cause theoretical scientists to feel injured. Today my paper was rejected after assigning it to the editor. Here is what the editor said about the reason: &...
  • 1,803
9 votes
1 answer
103 views

Absolute Valence and Conductance Band Position

Experimentally, determining the absolute valence and conductance band positions can be difficult. While DFT often underestimates band gaps, experimentally the band gap is a far more accessible ...
13 votes
2 answers
203 views

Has materials modeling made any specific contribution to the success of perovskite solar cells, or has it only been experimental?

I was wondering if all the recent success of perovskite solar cells was accomplished purely experimentally or if there was some materials modeling aspect in it.
56 votes
7 answers
1k views

Is there a database where we can find previously determined geometries of materials?

For small molecules, NIST has a database of experimentally determined geometries here, and ab initio geometries here. I wonder if there is something similar for materials?
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