Hi Zhan,
On Mon, Jul 7, 2014 at 3:40 AM, ZHAN Fei
Hi Matti， Thanks for your attention and patience. The back fourier transform of the specific peak (use window)of Chi(R) gives the amplitude,donated by amp_bft。As in previous mails,I ask whether the compare the amp_bft and the amplitude of specific Z number element can determine the Z.
Sorry, I'm not sure I understand this. I didn't understand the figure you attached in your earlier mail. Generally speaking, I find back-transformed data to be not very useful -- making any sense of these requires very well isolated shells of atoms. The amplitude of the back-transformed chi(k) (is that what you mean by amp_bft??) has many contributions, and is not simply f(k). It will have Z dependence, but it will have other dependencies too.
And thanks for telling me the useful trick using the total phase shift of the specific element.
The discrepancy between R and Rphcor is below,the Zn and Br is close to Se(the best fit)'s 0.013,
Yes, Ge actually gives the closest match, and Se the second closest match, and I left Ga out of the test. I would probably say that anything closer that 0.015 Ang (and, really, maybe 0.02 Ang) is pretty darn close. So the phase-correction approach appears to be (in this case) not as sensitive to Z as the reduced chi-square, but does provides a check on self-consistency. The fits with Zn and Rb are noticeably worse than the fit with Se... hence Z +/- 3 or perhaps 5 seems like a reasonable rule of thumb, and sometimes one might be able to do better.
should the enot also be important criterion in this trick?and dose the plus or minus of enot indicate the lighter or higher element relative to the specific coordination shell?
Well, an E0 shift > 10 eV probably indicating that something is off .... but that could be just the selection of E0 for the experimental data. I wouldn't put much meaning of the absolute value of E0 though for any single fit. "a bond valence sum can be an independent check on the consistency of N,
R, and valence",can your give the ref. paper of this method? Thanks
http://en.wikipedia.org/wiki/Bond_valence_method The idea is that N, R, and valence are not independent. --Matt