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Brillouin explorations via the dispersion via monatomic cubic system with unit cells containing 1 atom and 64 atoms (4x4x4)
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Demian  
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 More options Apr 2, 12:32 pm
Newsgroups: sci.physics.cond-matter
From: Demian <demianricca...@gmail.com>
Date: Wed, 2 Apr 2008 09:32:50 -0700 (PDT)
Local: Wed, Apr 2 2008 12:32 pm
Subject: Brillouin explorations via the dispersion via monatomic cubic system with unit cells containing 1 atom and 64 atoms (4x4x4)
Dear Group,

As a first step towards something grander (I hope), I'm trying to
understand the dispersion for the monatomic simple cubic case.

Starting with a simple cubic crystal with 2 angstrom spacings I
construct a 4x4x4 chunk of crystal with a single atom type.  I place
springs between atoms that are within 3 angstroms, and applying
periodic boundary conditions each atom has 26 neighbors.  I construct
the dynamic matrix (64*3=192 dimensions) from the periodic spring
hessian for wavevectors(q) in a given direction, which is then used to
construct the dispersion relation (192 frequencies) as a function of
q.  From my understanding, this chunk of crystal should have the
effect of reducing the Brillouin zone by a factor of 4 (+- pi/4a) and
displace of the acoustic branches upwards to look like optical
branches (with no displacement at the boundaries).  To explore this, I
computed the dispersion for the dynamic matrix corresponding to one
atom in the crystal (3x3 matrix).  I find that indeed, the hunk of
crystal has the same acoustic modes as the single atom (displaced as
expected) which is nice, but the thing I can't  nail down conceptually
is all the extra stuff (from the 192 frequencies).  Should they (192)
all degenerate to the acoustic branches?  Am I missing something?

here is a link to the figure:

http://kandinsky.chem.wisc.edu/~riccardi/monatomic-sc-dispersion.html

Thank you for your time!

Demian


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