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RE: strange distance obtained using atoms
The
reason is that you have Ti and Zr both present in your input file at the B site
in ABO3 formula but in the unit cell ABO3 there must be just one type of
atoms, Ti or Zr, at any given B site. So, if you want to model Ti edge, use
your input file for Pb,Ti and O only, where Ti is the central atom. If you are
using it for Zr K-edge, omit Ti from the list. If it is random solution of
PbTiO3(x)-PbZrTiO3(1-x) you will have to include both Ti-Ti, Ti-Zr for Ti edge
and Zr-Zr and Zr-Ti for Zr edge EXAFS analyses. To model FEFF for mixed
bonds, modify the feff.inp file that you will have constructed for
PbTiO3, by replacing 6 lines corresponding to the 3NN shell of
Ti atoms (there should be 6 Ti-Ti bonds) by 6 lines copied from the feff.inp
file that corresponds to the 3NN shell of Zr atoms calculated for PbZrO3.
Then run feff, and you will obtain feffxxxx.dat files for Ti-Zr bond. Do
similar procedure for Zr-Ti FEFF modeling.
Hope
it helps,
Anatoly
Anatoly Frenkel
Associate Professor
Physics Department
Yeshiva University
245
Lexington Avenue
New
York, NY 10016
[Anatoly Frenkel]
-----Original
Message-----
From: FEFFUSERS-owner@u.washington.edu
[mailto:FEFFUSERS-owner@u.washington.edu]On Behalf Of Valmor
Mastelaro
Sent: Thursday, November 11, 2004 9:11 AM
To: FEFF
Users
Subject: strange distance obtained using
atoms
Hello Bruce, how are
you??
Bruce, I´m using the atoms program to obtain
the feff.inp file for a PZT compound. when I introduced the crystallographic
informations on the atoms, I obtained only one distance that is too short to
be true, Ti-Zr = 0.483
I verify all the crystallographic parameters in
the literature and they seens to be correct. (Journal of Physics: condensed
matter 10, 6251-6269 (1998).
I ´m sending the atoms.inp file that I
have used.
Can you help me, please?
best
regards
Valmor
Valmor Roberto Mastelaro
Instituto de Física de
São Carlos
Universidade de São Paulo
C.P. 369
CEP 1360-970
São
Carlos, S.P. Brasil
Tel: 5516 3373-9828
Fax: 5516 3373-9824
http://www.ccmc.if.sc.usp.br