What resources are available for using DFT to study 1D materials in physics?

In summary, the individual is seeking help with finding references for their thesis on 1D materials using DFT as a numerical method. They mention having blog posts and implemented code related to DFT, but are still looking for additional resources.
  • #1
Hamza Elkotfi
1
0
hello dear physicists

I will work in my thesis on 1D materials using DFT as a numerical method to find the properietes of these 1D materials
I would be very happy if someone can help me with references (books, links, articles, vedios ...) that could help me to advance in my work

Thank you
 
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  • #2
Hamza Elkotfi said:
hello dear physicists

I will work in my thesis on 1D materials using DFT as a numerical method to find the properietes of these 1D materials
I would be very happy if someone can help me with references (books, links, articles, vedios ...) that could help me to advance in my work

Thank you

Shouldn't this be something you should ask your advisor/thesis supervisor?

Zz.
 
  • #3
On my blog https://compphys.go.ro I have several posts related with DFT that for now ends up with this: https://compphys.go.ro/dft-for-a-quantum-dot/
I also implemented the code for computing a molecule (and even a material) using local pseudopotentials, but I postponed posting it for a while...

Anyway, I recommend the lecture - Practical DFT - embedded in the blog post (along with the materials), it's very good for understanding DFT at a level which allows you to implement a working program.
 
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1. What is DFT and how is it used in studying 1D materials?

DFT stands for Density Functional Theory. It is a computational method used to calculate the electronic structure of molecules and materials. In the context of 1D materials, DFT is used to study the electronic and structural properties of these materials at the atomic level.

2. Why are 1D materials important in scientific research?

1D materials, such as nanotubes and nanowires, have unique properties due to their size and shape. They also have potential applications in various fields, including electronics, energy storage, and biomedicine. Therefore, studying their properties using DFT can provide valuable insights for further research and development.

3. What are the limitations of using DFT in studying 1D materials?

DFT is a powerful tool, but it also has its limitations. For 1D materials, one major limitation is the lack of accurate treatment of long-range interactions, which are important in these materials. Additionally, DFT calculations can be computationally expensive for larger systems, making it difficult to study more complex 1D materials.

4. How can DFT results be validated in the study of 1D materials?

DFT results can be compared to experimental data to validate their accuracy. Additionally, different DFT methods and functionals can be used to cross-check the results and ensure consistency. Collaborations with experimentalists can also help validate DFT calculations.

5. What are some current research topics in the study of 1D materials using DFT?

Some current research topics include the design and optimization of 1D materials for specific applications, exploring the effects of defects and impurities on the properties of 1D materials, and understanding the electronic and mechanical properties of 1D materials under different conditions. Other areas of interest include the use of 1D materials in nanoelectronics, sensing, and catalysis.

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