How possible is LDA DOS not consistent with experiment?

In summary, LDA can be a useful tool for predicting DOS, but its accuracy may vary depending on the system being studied.
  • #1
bsmile
48
2
Usually one would expect through \sigma=ne^2 \tao/m and DOS~1/m to argue that \sigma ~ DOS around Fermi surface. This seems to be a quite fundamental argument and should be expected to hold most of the time. For a quality check, does anybody have experience on how often LDA gives consistent DOS to match with experimental measurement?
 
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  • #2
It is difficult to answer this question definitively, as the accuracy of LDA results depends on many factors. Generally speaking, however, LDA is known to be quite accurate in predicting electronic structure and DOS, particularly for simple metals. It is usually reliable for systems with few atoms in the unit cell and can provide good estimates of the DOS at the Fermi level. However, it tends to underestimate band gaps and does not always accurately capture subtle effects such as strong spin-orbit interactions, so its accuracy for more complex materials can vary significantly.
 

1. What is LDA DOS and why is it important in experiments?

LDA DOS stands for Local Density Approximation Density of States. It is a method used to calculate the electronic density of states in materials, which is important for understanding the electronic behavior and properties of a substance.

2. How does LDA DOS differ from experimental results?

LDA DOS is a theoretical calculation based on the density functional theory, while experimental results are obtained through physical measurements. Therefore, there can be discrepancies between the two due to simplifying assumptions and approximations made in the LDA method.

3. What factors can affect the consistency between LDA DOS and experiments?

There are several factors that can contribute to the inconsistency between LDA DOS and experiments, such as the choice of exchange-correlation functionals, the choice of basis set, and the approximations made in the theoretical calculations.

4. Can LDA DOS still be useful despite not being consistent with experiments?

Yes, LDA DOS can still provide valuable insights and predictions about the electronic properties of materials, even if it does not perfectly match experimental results. It is a useful tool for guiding further experiments and understanding the underlying electronic behavior in materials.

5. Are there alternative methods to LDA DOS that may be more consistent with experiments?

Yes, there are alternative methods such as hybrid functionals and meta-GGA functionals that have been developed to improve the accuracy of electronic structure calculations and provide better consistency with experimental results. However, these methods may come with increased computational costs.

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