Silicon band structure for both ibrav 0 and ibrav 2

In summary: If you're using a different crystal, you'll get different results.In summary, the conversation discusses the band structure for silicon using both ibrav=0 and ibrav=2 in a Quantum Espresso calculation. The results for the two are different, but according to literature, they should be the same. The user is asking for advice on how to ensure that the two band structures are the same and a potential solution is suggested.
  • #1
Falaye75
1
0
Silicon Band Structure for both ibrav 0 and ibrav 2
I did scf and bands for silicon using both ibrav=0 and ibrav 2
After running the two bands separately I noticed that the band structures for the two (ibrav 0 and ibrav 2) were totally difference but in literature i read that the two (both ibrav 0 and ibrav 2) should give the same result. For Ibrav 2 band structure gave correct stucture while ibrav 0 gave wrong structure. Please what should i do to ensure that the two band structures are the same. Thanks in anticipation
 
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  • #2
Falaye75 said:
Please what should i do
First, you should ensure that you provide enough info that someone reading the question would know what you're talking about. I'm assuming you're referring to a band structure calculation using Quantum Espresso, where "ibrav" refers to an index for the Bravais lattice. For ibrav=0, the Bravais lattice is left unspecified and you have to input all lattice parameters by hand. For ibrav=2, the Bravais lattice is constrained to be face centered cubic and all you have to input is the unique lattice parameter that defines fcc crystal structure. Ref here:
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm45922794627520
This paragraph is a reference for other PF users who might know how to answer your question but don't use QE specifically.

Dumb question: are you ensuring that the crystal you're calculating is identical for ibrav 0 and ibrav 2?
 

What is the band structure of silicon?

The band structure of silicon refers to the arrangement of energy levels, or bands, in the material's electronic structure. It provides information about the conductivity and other properties of silicon.

What is the difference between ibrav 0 and ibrav 2 for silicon's band structure?

Ibrav 0 and ibrav 2 are different representations of the crystal structure of silicon. Ibrav 0 represents a primitive cell, while ibrav 2 represents a conventional cell with two atoms per unit cell. The band structure of silicon will vary slightly depending on which representation is used.

How does the band structure of silicon affect its properties?

The band structure of silicon determines its electrical conductivity and other properties. For example, a wider band gap indicates a lower conductivity, while a narrower band gap leads to higher conductivity.

What factors can influence the band structure of silicon?

The band structure of silicon can be affected by factors such as temperature, pressure, and impurities in the material. These factors can alter the energy levels and band gap of silicon, thereby changing its properties.

What applications does knowledge of silicon's band structure have?

Understanding the band structure of silicon is important for designing and developing electronic devices, such as transistors and solar cells. It can also be used in materials research and in the production of advanced materials for various industries.

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