Calculating microscopic permittivity

In summary, the conversation discusses the search for a quantum chemistry software that can calculate the microscopic omega and k-dependent dielectric function for periodic crystals, taking into account magnetic effects. The speaker also mentions their interest in ab initio methods and the presence of approximate solutions in their research materials.
  • #1
DrDu
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It has been quite some years since I last used quantum chemistry software.
Now I would like to use some program which allows the calculation of the microscopic omega and k-dependent dielectric function (tensor) for periodic crystals. Any proposals?
 
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  • #2
If you had asked about permeability, I could've told you how to do that from scratch.

How far down into first principles do you need to go? Are there existing crystal and electronic structure data for your system?
 
  • #3
Thank you for your answer!
When you work with a k-dependent dielectric function, magnetic effects are already included.
I don't have a specific data set yet, I would try out first some known compounds like NaCl or quartz.
 
  • #4
I'm looking at my kittel and Ashcroft / Mermin solid state books. There are some nice analytic solutions, though only at some wavelengths.
 
Last edited:
  • #5
rigetFrog said:
I There are some nice analytic solutions, though only at some wavelengths.
Rather approximations than solutions. I am looking for ab initio methods.
 

1. What is microscopic permittivity?

Microscopic permittivity is a measure of the ability of a material to store electric charge when an electric field is applied. It is typically represented by the Greek symbol epsilon (ε) and is a fundamental property of materials that affects their electrical behavior.

2. How is microscopic permittivity calculated?

The microscopic permittivity of a material can be calculated by dividing the electric displacement (D) by the electric field strength (E). This calculation can be expressed as ε = D/E. The units of microscopic permittivity are farads per meter (F/m).

3. What factors affect the value of microscopic permittivity?

Several factors can affect the value of microscopic permittivity, including the type of material, its physical structure, the presence of impurities or defects, and the temperature. In general, substances with higher dielectric constants tend to have higher microscopic permittivity values.

4. Why is calculating microscopic permittivity important?

Calculating microscopic permittivity is important because it helps us understand how materials behave in the presence of an electric field. This information is essential for designing and optimizing electronic devices, as well as for studying the properties of materials in various fields of science and engineering.

5. How is microscopic permittivity related to macroscopic permittivity?

Microscopic permittivity and macroscopic permittivity are closely related. Microscopic permittivity refers to the response of individual atoms or molecules to an electric field, while macroscopic permittivity refers to the overall response of a material made up of many atoms or molecules. In most cases, the value of macroscopic permittivity is equal to the average of the microscopic permittivity values of the individual components of the material.

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