Dear All, Does anyone have an atoms imput page for GaN. I was trying to construct one myself to run a fitting in Artemis but I'm having some difficulties. Thank you, Codruta.
On Monday 26 November 2007 11:32:43 codruta.zoican@yale.edu wrote:
Dear All, Does anyone have an atoms imput page for GaN. I was trying to construct one myself to run a fitting in Artemis but I'm having some difficulties.
GaN is the normal wurtzite structure. a = 3.180 c = 5.166 gamma = 120 core = ga rmax = 8 space = p 63 m c atoms Ga 0.33333 0.66667 0.0000 N 0.33333 0.66667 0.3750 HTH, B -- Bruce Ravel ----------------------------------- bravel@bnl.gov National Institute of Standards and Technology Synchrotron Measurements Group, Beamlines X23A2, X24A, U7A Building 535A, Room M7 Brookhaven National Laboratory Upton NY, 11973, USA My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
If you know the positional parameter (the 0.375) and the lattice parameters, you can pull up the input file for any other wurzite
structure
and modify to suit. That's probably the easiest way.
mam
----- Original Message -----
From: "Bruce Ravel"
On Monday 26 November 2007 11:32:43 codruta.zoican@yale.edu wrote:
Dear All, Does anyone have an atoms imput page for GaN. I was trying to construct one myself to run a fitting in Artemis but I'm having some difficulties.
GaN is the normal wurtzite structure.
a = 3.180 c = 5.166 gamma = 120 core = ga rmax = 8 space = p 63 m c atoms Ga 0.33333 0.66667 0.0000 N 0.33333 0.66667 0.3750
HTH, B
-- Bruce Ravel ----------------------------------- bravel@bnl.gov
National Institute of Standards and Technology Synchrotron Measurements Group, Beamlines X23A2, X24A, U7A
Building 535A, Room M7 Brookhaven National Laboratory Upton NY, 11973, USA
My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
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participants (3)
-
Bruce Ravel -
codruta.zoican＠yale.edu -
Matthew Marcus