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My question is a little bit general. I want to study a 2D monolayer material which hasn't any experimental data available, just some first principles DFT works using PBE, LDA and HSE06 (for band structure). I want to focus on structural, electronic and magnetic properties. Could you please tell me about the steps to follow, since in the absence of experimental data it is hard to validate results. Should I just make GGA PBE based calculations ? I'd like to know how to begin to arrive to some good logical results.

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    $\begingroup$ I think you need to think more about the questions you are trying to answer with your research. The presence or absence of a real material means less than the conclusions you can draw from your research. For example, a 1d particle in a box is completely fictional yet we can still learn a lot from studying it. If you are in the business of simply validating experiment ex-post-fact), which is what it sounds like than I wouldn't consider that research but instead analytical chemistry. $\endgroup$
    – Cody Aldaz
    Feb 10, 2021 at 23:36

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Structural:

You should investigate the stability of your structure. In detail, you should verify:

  • Dynamical stability: phonon spectrum.
  • Thermal stability: molecular dynamics (MD) simulations
  • Mechanical stability: elastic constants $\Rightarrow$ Born criteria

Electronic:

Band structure and density of states calculations. Maybe you should compare the following three kinds of band structures：

  • Standard calculation;
  • Spin-polarized calculation;
  • Noncolinear calculation.

Magnetic:

Two things you should consider with first-principles calculations:

  • Magnetic anisotropy energy (MAE): This is very important for the screening of 2D magnetic materials.

  • Curie temperature: This is important for device application.

The following are two typical references about 2D magnetic materials:

Hope it helps.

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