Hi, I'd like to know the explicit mathematical expressions that are represented by the functions debye(temp,thetad) and eins(temp,thetae). Are they given in some documentation file or article? Thank you very much Kleber
On Tuesday 24 August 2010 12:23:18 pm Kleber Daum Machado wrote:
Hi,
I'd like to know the explicit mathematical expressions that are represented by the functions debye(temp,thetad) and eins(temp,thetae). Are they given in some documentation file or article?
See "Extended x-ray absorption fine structure Debye-Waller factors. I. Monatomic crystals" E. Sevillano, H. Meuth, J. J. Rehr Phys. Rev. B 20, 4908–4911 (1979) http://link.aps.org/doi/10.1103/PhysRevB.20.4908 B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
Just to add: These procedures, described in that article, can be easily implemented in Mathematica. Anatoly ________________________________ From: ifeffit-bounces@millenia.cars.aps.anl.gov on behalf of Ravel, Bruce Sent: Tue 8/24/2010 1:23 PM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] debye function On Tuesday 24 August 2010 12:23:18 pm Kleber Daum Machado wrote:
Hi,
I'd like to know the explicit mathematical expressions that are represented by the functions debye(temp,thetad) and eins(temp,thetae). Are they given in some documentation file or article?
See "Extended x-ray absorption fine structure Debye-Waller factors. I. Monatomic crystals" E. Sevillano, H. Meuth, J. J. Rehr Phys. Rev. B 20, 4908-4911 (1979) http://link.aps.org/doi/10.1103/PhysRevB.20.4908 B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/ _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
On Tuesday 24 August 2010 12:23:18 pm Kleber Daum Machado wrote:
Hi,
I'd like to know the explicit mathematical expressions that are represented by the functions debye(temp,thetad) and eins(temp,thetae). Are they given in some documentation file or article?
And here is where it is implemented in Ifeffit: http://cars9.uchicago.edu/svn/ifeffit/trunk/src/lib/sigms.f B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
participants (3)
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Bruce Ravel -
Frenkel, Anatoly -
Kleber Daum Machado