Calculating Spin Texture in Wien2K for TI Bi2Te3

  • Thread starter pjf
  • Start date
  • Tags
    Spin
It would be great to hear about your progress.In summary, the conversation is about the speaker's interest in Topological Insulators and their use of a slab calculation to study the prototypical TI, Bi2Te3. They have been able to observe surface states but are now interested in calculating the spin texture. They are unsure of how to do this in Wien2K and are wondering if anyone has any suggestions or if they will need to write a special module.
  • #1
pjf
1
0
I have become fascinated by Topological Insulators (TI) and wish to learn more about them. I have successfully used a slab calculation to look at one of the prototypical TIs, Bi2Te3 using the LAPW+LO/APW+LO code Wien2K using a 4 quintuple layer slab. I can see the surface states across the gap, but I would like to go further and calculate the spin texture. While I understand the logic of finding the expectation values of Sx and Sy in a theoretical context, it is not clear to me how to calculate the field of expectation values in Wien2k. For example while the wavefunction can be save in the form of the expansion operators for the basis functions, the spinors are not there. In fact a polarization axis is specified in setting up a spin-orbit coupling calculation (case.inso), so it would appear that the spin quantization axis is specified. Does anyone have any idea how to get <Sx>, <Sy>, and or <Sz> from the code? Is it necessary to go into the guts of Wien2K and write a special module to calculate the spin expectation values (it will be a lot of work).

Cheers,
Paul
 
Physics news on Phys.org
  • #2
Hi Paul,

Have you been able to write a code for Wien2K to get the expectation values of Sx, Sy and Sz at a given k-point and energy?
 

1. What is Wien2K and how is it used for calculating spin texture?

Wien2K is an electronic structure calculation software that uses density functional theory (DFT) to compute the electronic properties of materials. It can be used to calculate the spin texture of materials, which is a measure of how electron spins are oriented in a crystal structure.

2. Why is calculating spin texture important for TI Bi2Te3?

TI Bi2Te3 is a topological insulator, which means it has unique electronic properties that are dependent on the spin texture of the material. Understanding the spin texture of TI Bi2Te3 is crucial for predicting and manipulating its properties for potential applications in spintronics and quantum computing.

3. What factors influence the accuracy of spin texture calculations in Wien2K?

The accuracy of spin texture calculations in Wien2K depends on several factors, including the choice of exchange-correlation functional, the choice of basis set, and the convergence criteria used for the calculation. It is also important to ensure that the crystal structure and other input parameters are accurate.

4. Can Wien2K be used to calculate spin texture for other materials?

Yes, Wien2K can be used to calculate spin texture for a wide range of materials, including metals, semiconductors, and insulators. However, the accuracy of the calculations may vary depending on the material and the factors mentioned above.

5. Are there any limitations or challenges when using Wien2K to calculate spin texture?

One of the main challenges when using Wien2K for spin texture calculations is the relatively long computation time, especially for large and complex systems. Another limitation is that Wien2K does not take into account spin-orbit coupling, which can be important for some materials with strong spin-orbit interactions.

Similar threads

Time Evolution of Spin in a Magnetic Field
    • Advanced Physics Homework Help
Replies
1
Views
2K
Which direction does boosted spin point?
    • Special and General Relativity
Replies
11
Views
3K
The hamiltonian of a half spin particle
    • Advanced Physics Homework Help
Replies
1
Views
2K
Sending drive Pulse in CQED and visualize the state by QuTip
    • Advanced Physics Homework Help
Replies
6
Views
1K
Help quantum mechanics spin
    • Advanced Physics Homework Help
Replies
1
Views
3K

Hot Threads

Recent Insights

Back
Top