Band structure determination is possible from CIF file?

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How to confirm cation and anion in crystal structure using the data of CIF file?

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How do I confirm cation and anion in the structure of crystals?

I want to know how to confirm the cation and anion of any crystalline material from CIF file? What is the key idea behind this analysis.

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Can anyone guide me the best method to analyze the XRD data???

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Xinfu Gu

Why not, since you have all of the information about the crystal structure from cif to build a structure.

Mukesh M. Jotani

Mr. Xinfu please give more information regarding this.

For calculating a band structure, firstly one need to construct the initial atomic configurations which could be start from a structure suggested by the cif file. Then the atomic configuration is relaxed by software, such as Vasp.

Rico Berthold

It really depends on what calculation way you want to use. For the tight binding lmto model calculation, the cif info is all that you need:

http://www2.fkf.mpg.de/andersen/LMTODOC/node3.html

For other programs, i dont know.

Dr.Abhay Dasadia

Thank you Dr.Xinfu Gu and Rico Berthold...I will contact you if I need help in this regard...