Unanswered Questions
44 questions with no upvoted or accepted answers
11
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Have FDTD methods made inroads into dynamical simulation of electron and/or X-ray scattering by crystals?
I'm afraid this question might be too basic or too naive or both, but here goes!
For optical diffraction by periodic nano-structures (gratings, semiconductor manufacturing metrology) the rigorous ...
8
votes
0
answers
96
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How do I identify an oblique surface mesh?
I have drawn three surface meshes from a hexagonal material for the $(0001)$, $(1\bar{1}00)$ and $(1\bar{1}01)$.
The first one would be the top horizontal surface of the hexagonal structure, the ...
- 15.9k
7
votes
0
answers
57
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Database (or table) of functions obeying symmetry properties of space groups
I'm looking for a table or database containing mathematical functions that belong to crystallographic space groups by having the same symmetry elements.
Imagine a 2D square planar lattice. It has a 4-...
7
votes
0
answers
448
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Straightforward formalism to get sets of lattice vectors of fcc (111), (110) and (100) facet surfaces that I can also cite?
I am simulating low energy electron diffraction (LEED) from a polyfaceted sample. Usually it's a single, well-defined flat crystalline surface.
Since low energy electrons (below a few hundred eV) only ...
- 2,074
7
votes
0
answers
201
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How to convert lab frame quaternions and plane normal to misorientation quaternion and crystal plane normal for grain boundaries?
Background
Let qA and qB represent unit, orientation quaternions of grain A and grain B of a grain boundary in the lab reference ...
- 15.9k
5
votes
0
answers
41
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Rich editing of ASE images
I want to produce some images related to graphene-like materials.
I was able to draw them using ASE visualize module after constructing the atomistic model. However ...
- 24.2k
5
votes
0
answers
396
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How can I properly plot this .cube file in Python?
Motivation for Post: I saw a question about how to plot a .cube file recently on the Mathematica & Wolfram Language Stack Exchange. It was marked "off-...
- 143
5
votes
0
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86
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Packages that can model effects of intense electric fields from femtosecond compressed IR and EUV laser pulses on surfaces?
Laser-based and time-resolved ARPES are relatively1 new techniques to study atomic and especially electronic structure (necessarily) near crystal surfaces and of adsorbed 2D materials on those ...
- 2,074
5
votes
0
answers
47
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How to transform a perturbed surface structure to a reference surface structure?
Say I have a bulk FCC Pt structure obtained from Materials Project with a lattice constant a = 3.94 Å. I first did DFT to relax the bulk structure, and the optimized lattice constant becomes for ...
- 1,970
5
votes
0
answers
120
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How to find the most stable facet for a crystal?
I am trying to find the most stable facet for a crystal, but since there are many possible choices, like (1 0 0),(1 1 0),(1 1 1),(2 1 0), etc. My questions is:
I am wondering how should I determine ...
4
votes
0
answers
45
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Doubt regarding Ehull (energy above convex hull) and formation energy
I am creating a ML model for predicting thermodynamic-stability of 2-d materials, for predicting stability formation energy and Ehull (Energy above convex hull) is used and this is how it is also ...
- 24.2k
4
votes
0
answers
65
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Basic principles (and vocabulary) necessary to begin modeling the rate of atom surface diffusion and thermal planarization of ground metal surfaces?
Background:
Surface science experiments very often start with atomically smooth crystal surfaces as substrates. After one experiment ends the surface is sputter cleaned with cycles of keV energy argon ...
- 2,074
3
votes
0
answers
34
views
Software for calculation of polyhedral packing fractions of crystal structures?
I know how to calculate the polyhedral packing fraction of simple crystal structures, but in a lot cases, the structure is not cubic and the polyhedra are irregular, and it becomes very tedious to ...
- 143
3
votes
1
answer
33
views
Overcoming forces and pressure in SCF step for relaxed slab system
The vc-relax calculation (cell and position optimisation) using quantum ESPRESSO for 2D slab system has printed the end final coordinates and corresponding cell parameters. Using these, the next SCF ...
- 437
3
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0
answers
68
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How to choose a proper rotation matrix and apply it to rotate unit cell about Cartesian axis to align I-Cr-I bonds parallel to Cartesian axis
I was surveying this paper Remarkably enhanced Curie temperature in monolayer CrI3 by hydrogen and oxygen adsorption: A first-principles calculations, where they have rotated the unit cell (without ...
- 24.2k