[Wien] ZnIn2Te4 structure confusion

[Masood Yousaf]

Respected Stefaan 


Sir, Thank you for your response. we actually want to replace the anion in ZnIn2X4 by X=S,Te, Se, O to see an effect. For compounds ZnIn2O4, ZnIn2S4 we are certain that they have spinel structure with space group no. 227. So we want to execute ZnIn2Te4 in the same spinel structure to verify an effect. Is it fine ? As we just want to explore the nature of same Effect ? Is it necessary that the modelled compound should be stable in terms of energy ?


Best wishes
Masood
Universiti Tecknologi Malaysia




On Wednesday, November 13, 2013 1:41 PM, Stefaan Cottenier <Stefaan.Cottenier at UGent.be> wrote:
 
> Can we treat ZnIn2Te4 structure as a spinel having 𝐹𝑑-3𝑚 227 as a
> space group? Its structure is still contradictory
> discussed in the literature. Some studies suggest it as a
> defectchalcopyrite (DC) with (I4) structure and other reports suggest a
> defect-stannite structure (I 4 2m) for this compound.

DFT offers you a tool to examine this. Make ZnIn2Te4 in each of the 
proposed structures, do a full geometry optimization, and inspect which 
structure leads to the overall lowest energy.

Stefaan
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