DFT calculations for metal oxide semiconductors and graphene oxide

In summary, the conversation revolved around the topic of using Density Functional Theory (DFT) for theoretical analysis of metal oxide semiconductors and graphene oxide. The speaker was new to theoretical analysis and was looking for guidance on how to proceed with simple calculations, such as DFT. They also inquired about any authentic books or websites with DFT calculation codes for understanding the electronic properties of these materials. Suggestions were given for resources, such as publications, tutorials, and YouTube videos, to help with the initial learning process.
  • #1

Azhar007

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TL;DR Summary
I am doing experimental research on metal oxide semiconductors and graphene oxide, I also want to do some theoretical analysis.
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!
 
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  • #3
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.
 
  • #4
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.
 

1. What is the purpose of using DFT calculations for metal oxide semiconductors and graphene oxide?

The purpose of using DFT (Density Functional Theory) calculations for metal oxide semiconductors and graphene oxide is to understand the electronic structure, properties, and behavior of these materials at the atomic level. DFT calculations provide a theoretical framework for predicting and analyzing the properties of these materials, which can then be compared to experimental data.

2. How do DFT calculations work for metal oxide semiconductors and graphene oxide?

DFT calculations use mathematical models to describe the behavior of electrons in a material. These calculations take into account the positions of atoms, their electron densities, and the interactions between them. The models used in DFT are based on the principles of quantum mechanics and solve the Schrödinger equation to determine the electronic structure of the material.

3. What are the key factors that affect the accuracy of DFT calculations for metal oxide semiconductors and graphene oxide?

The accuracy of DFT calculations for metal oxide semiconductors and graphene oxide can be affected by several factors, including the choice of exchange-correlation functional, the size of the system being studied, and the level of theory used. The accuracy can also be influenced by the treatment of spin and the inclusion of relativistic effects.

4. What are the limitations of using DFT calculations for metal oxide semiconductors and graphene oxide?

Although DFT calculations are widely used in materials science, they have some limitations when applied to metal oxide semiconductors and graphene oxide. These limitations include the inability to accurately describe long-range interactions, the neglect of dispersion forces, and the neglect of some electronic correlations. Additionally, DFT calculations can be computationally demanding, making them impractical for large systems.

5. How are DFT calculations for metal oxide semiconductors and graphene oxide validated?

DFT calculations for metal oxide semiconductors and graphene oxide are validated by comparing the results with experimental data. This can include comparing predicted electronic structures, properties, and behaviors with measured values. Additionally, calculations can be compared to other theoretical methods to ensure consistency and accuracy.

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