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LGIrreps at arbitrary k-points

Open thchr opened this issue 4 years ago • 4 comments

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 avatar Dec 17 '20 22:12 thchr

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 avatar Dec 17 '20 22:12 thchr

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 avatar Sep 16 '21 18:09 thchr

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.

thchr avatar Apr 25 '24 14:04 thchr