DFT calculations for metal oxide semiconductors and graphene oxide

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Summary:

I am doing experimental research on metal oxide semiconductors and graphene oxide, I also want to do some theoretical analysis.

Main Question or Discussion Point

I am doing experimental research on metal oxide semiconductors and graphene oxide, I also want to do some theoretical analysis. I am new in theoretical, so I need guidance how to proceed with the simple calculations, like DFT. Is there any authentic book with examples? and also is there any website with DFT calculations codes for understanding the electronic properties of metal oxide semiconductors (for example TiO2) and Graphene oxide? or any other suggestion how to initially proceed?
Thanks in advance!
 

Answers and Replies

  • #3
TeethWhitener
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Each DFT program has its own syntax. For solid state, I’ve used AbInit and Quantum Espresso and both have links to good tutorials on their websites (QE’s documentation leaves something to be desired, though). QE also comes with a bevy of examples that give a good idea of how to put together input files. YouTube also is a pretty good resource for certain types of calculations with certain programs.
 
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I've been using Quantum Espresso with Atomic Simulation Environment, which is a Python scripting tool which makes setting up QE runs a million times easier. When I started I worked through several tutorials and I would say that is the best way to start.

Some of these tutorials are great, like the NEB and surface diffusion:
https://wiki.fysik.dtu.dk/ase/tutorials/tutorials.html

I used this one too
https://blog.levilentz.com/band-diagram-tutorial-for-quantum-espresso/

There was an excellent set of exercises I used for QE but I cannot find them again, I'll update later if I find it.
 

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