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Results tagged with crystallography
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user 5602
Questions concerning crystallography, the science of determining the arrangement of atoms in crystalline solids.
5
votes
2
answers
286
views
How does one make sure that the [hkl] direction in ab-inito calculations is the same as in e...
I am currently looking at isotropic properties and let's say I want to determine my property in the [100] direction. Now, I basically want that my [100] direction be the same as the [100] direction in …
- 659
7
votes
1
answer
564
views
How does one decide the directions in which they will calculate effective mass?
I have been working on trying to calculate the effective mass in different directions by fitting a parabola to the VBM and CBM and using the fitted parameters to calculate $\frac{d^2E}{dk^2}$. And th …
- 659
3
votes
0
answers
69
views
Tilting Octahedra of Perovskite structures in structure file [closed]
Perovskite materials form as a combination of $\ce{BX_6}$ octahdera along with A cation. Some perovskites display tilted octahedras. I am currently trying to run calculations for different tilted vers …
- 659