Hi Iraida, I believe there are a few issues here that could be addressed/explained. First, the electronic configuration given at the end of the potentials is only the configuration of the valence electrons. For example the absorbing oxygen should be interpreted as 0 0 1.953 ~2s2 0 1 5.159 ~2p5 (The ~1 extra valence electron for the absorbing atom is due to the attractive core hole) 0 2 0.040 0 3 0.000 while for Cd 1 0 0.723 ~5s1 1 1 0.711 ~5p1 1 2 10.149 ~4d10 1 3 0.000 Here, the differences from the atomic configuration of 4d10 5s2 are due to the fact that this is a self-consistent solid state configuration, i.e. the valence electrons were allowed to relax and were effected by the solid state potential. That being said, there are ways to change the initial configuration for the elements, but you would have to change the source code and recompile. I don't think this is what you want to do though. As for improving your results, there may be a variety of things that you can do. Off hand your input file looks pretty good. One thing you might try is using the card UNFREEZEF which allows the d electrons from the Cd to tranfer to f states which can sometimes be important when the d band is full. I hope that my answer helps some, at least in interpreting FEFFs output. Josh Kas
Hi everyone,I would like to calculate K-edge of oxygen XANES spectrum for CdO film. I attached my feff.inp file to this e-mail. When I check log1.dat file I observe next information: "... Electronic configuration iph il N_el 0 0 1.953 //comment: 0-centr.atom (O) 0 1 5.159 0 2 0.040 0 3 0.000 1 0 0.723 //comment: 1-Cd 1 1 0.711 1 2 10.149 1 3 0.000 2 0 1.921 //comment: 2-O 2 1 4.443 2 2 0.052 2 3 0.000 mu_new= -5.168 Charge transfer: iph charge(iph) 0 -0.152 1 0.417 2 -0.417 Done with module 1: potentials."
As is well known, orbital configuration for Cd and O is: 4d10 5s2 and 1s2 2s2 2p4, respectively. I think that obtained results for Cd differ much according to presented orbital configuration (s,p). So, my question is: do there exist some possibilities to change something in my feff.inp file to improve the results?
Best regards, Iraida.
Dear IFEFFIT subscribers: Please pass these two job announcements to those colleagues who may be interested in these postdoctoral positions. Thank you very much, Anatoly ************** Job #1: Postdoctoral position at Yeshiva University In September 2009, Physics Department of Yeshiva University in New York City will have an opening for a postdoctoral research associate position that will be funded for three years. PhD in physics, chemistry, chemical engineering or materials science is required. Additional requirement is hands-on experience with nanomaterial synthesis and in situ characterization techniques that include spectroscopy (XAFS, IR, Raman), x-ray diffraction and electron microscopy (HRTEM, HAADF-STEM, EELS). Prior experience with in situ catalyst characterization is a plus. The postdoc will support the ongoing nanomaterials research projects which include multi-technique, in situ characterization of nanoparticles, Quick XAFS experiments, development of new, combined catalysis characterization methods, and design of in situ reactor cells. He or she will be stationed at Brookhaven National Laboratory (BNL) and work closely with BNL departments (Chemistry and the Center for Functional Nanomaterials) as well as the outside collaborators which include University of Illinois at Urbana-Champaign and University of Pittsburgh. The research will be performed under the direction of Dr. Anatoly Frenkel primarily at the Synchrotron Catalysis Consortium (http://www.yu.edu/scc http://www.yu.edu/scc ) at the National Synchrotron Light Source. Applicants should forward cover letter and CV, and arrange for three letters of recommendation to be sent to Dr. Frenkel at anatoly.frenkel@yu.edu mailto:anatoly.fenkel@yu.edu . Yeshiva University is an Equal Opportunity Employer. This position is subject to final availability of funds. ************* Job #2: Postdoctoral position at the University of Delaware In September 2009, Department of Chemical Engineering of the University of Delaware will have an opening for a postdoctoral research associate position that will be funded for two years. The postdoc will be stationed at the National Synchrotron Light Source of Brookhaven National Laboratory and help develop catalysis science program at the recently upgraded (for combined XAFS/XRD operations) beamline X18A. PhD in physics, chemistry, chemical engineering or materials science is required. Additional requirement is hands-on experience in developing synchrotron instrumentation for XAFS and XRD, relevant control systems and working knowledge of UNIX. Prior experience with catalysis research is a plus. The postdoc will support and advance new catalysis user program at this beamline that currently includes combined (XAFS and XRD) characterization of nanocatalysts under reaction conditions. The postdoc will participate in the ongoing upgrade of the beamline to perform Quick XAFS experiments, and in design of the in situ and operando reactor cells. Opportunities to run an independent research program in collaboration with the beamline users and other BNL departments will be available. The research will be performed at the Synchrotron Catalysis Consortium (http://www.yu.edu/scc http://www.yu.edu/scc ) under the direction of Dr. Anatoly Frenkel. Applicants should forward cover letter and CV, and arrange for three letters of recommendation to be sent to Dr. Jingguang Chen at chen@che.udel.edu mailto:chen@che.udel.edu . This position is subject to final availability of funds. ************** Anatoly Frenkel, Professor Department of Physics, Yeshiva University 245 Lexington Avenue, New York, NY 10016 http://www.yu.edu/faculty/afrenkel http://www.yu.edu/faculty/afrenkel Spokesperson, Synchrotron Catalysis Consortium http://www.yu.edu/scc https://webmail.bnl.gov/exchweb/bin/redir.asp?URL=http://www.yu.edu/scc Office: (212) 340-7827, Lab: (631) 344-3013, Fax: (212) 340-7868 Email: anatoly.frenkel@yu.edu
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Frenkel, Anatoly -
joshua jason kas