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LGIrreps at arbitrary k-points #14

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thchr opened this issue Dec 17, 2020 · 3 comments
Open

LGIrreps at arbitrary k-points #14

thchr opened this issue Dec 17, 2020 · 3 comments

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@thchr
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thchr commented Dec 17, 2020

This obviously requires that we fix #12 first, but after that, we should implement methods to:

  1. Obtain the LGIrreps of a k-point kα (D(i)kα) from the LGIrreps of a "canonical" (i.e. referenced) k-point k in the star of kα (D(i)k), using the mapping D(i)kα(h) = D(i)k(gα-1hgα), where h is an element of the little group of kα, i.e. Gkα, and gα is a coset representative that takes k to kα via kα = gαk, such that gα-1hgα is in the little group of k, i.e. Gk.
    (see e.g., Inui Eq. (11.52) as a reference for this)
  2. After that, we could implement an interface over that utility, where the user would give an arbitrary k-point and then we'd match up to the relevant "maximal" k-point irrep in a given star and return the evaluated irreps via point 1.
@thchr
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thchr commented Dec 17, 2020

For relevant literature that gives context to that formula, we can e.g. just think about how the "full" space group irreps are constructed from little group irreps. A good reference is Inui's book, Section 11.9 (and especially Eq. (11.52)).

@thchr
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thchr commented Sep 16, 2021

I think all "missing" k-points from Φ-Ω should have been added in #30, so we should now in principle be able to "cover" all of the BZ with operations gα from the coset.

@thchr
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thchr commented Apr 25, 2024

There's a somewhat subtle point to add to bullet 1 in the original post, which is not obvious, I think.

In particular, we say to pick a an element of the little group coset gα which sends k to kα via:

kα = gαk

Very importantly, it is implicitly assumed that gα here acts without any transposition, as we otherwise do when we compose symmetry operations with k-vectors. I.e., what we really mean is that if gα = {Rα|tα}, then (cf. Inui Eq. (11.49)):

kα = Rαk

and not:

kα = RαTk

which is what e.g. compose(gα, kα) would have returned.

EDIT: Ugh, I somehow think this is still not right.

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