Calculating Spin Texture in Wien2K for TI Bi2Te3

  • Context: Graduate 
  • Thread starter Thread starter pjf
  • Start date Start date
  • Tags Tags
    Spin
Click For Summary
SUMMARY

This discussion focuses on calculating spin texture for the topological insulator Bi2Te3 using the Wien2K software, specifically the LAPW+LO/APW+LO method. The user successfully performed slab calculations but seeks guidance on obtaining spin expectation values , , and . The challenge lies in extracting these values from Wien2K, as the spinors are not readily available in the output files, and it may require developing a custom module within the software.

PREREQUISITES
  • Understanding of Topological Insulators (TIs)
  • Familiarity with Wien2K software and its LAPW+LO/APW+LO method
  • Knowledge of spin-orbit coupling and polarization axes in quantum mechanics
  • Basic programming skills for potential module development in Wien2K
NEXT STEPS
  • Research how to extract wavefunction data from Wien2K for spin calculations
  • Learn about custom module development in Wien2K for advanced calculations
  • Explore the theoretical framework behind spin expectation values in quantum mechanics
  • Investigate existing tools or scripts for calculating spin textures in similar software
USEFUL FOR

Researchers and students in condensed matter physics, particularly those studying topological insulators and utilizing Wien2K for electronic structure calculations.

pjf
Messages
1
Reaction score
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
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?
 

Similar threads

How Do Spin Components of a Neutral Particle Vary in a Uniform Magnetic Field?
  • · Replies 1 ·
Replies
1
Views
2K
Time Evolution of Spin in a Magnetic Field
  • · Replies 1 ·
Replies
1
Views
3K
Graduate Which direction does boosted spin point?
  • · Replies 11 ·
Replies
11
Views
3K
The hamiltonian of a half spin particle
  • · Replies 1 ·
Replies
1
Views
3K
Graduate Calculating nonequilibrium Green's Functions
  • · Replies 1 ·
Replies
1
Views
1K
Graduate Classical vs. Quantum interpretation of spin 4-vector
  • · Replies 1 ·
Replies
1
Views
2K
How Do You Normalize Quantum States and Calculate Spin Expectation Values?
  • · Replies 1 ·
Replies
1
Views
3K
Calculating Probabilities for Quantum Spin Measurements
  • · Replies 2 ·
Replies
2
Views
2K
Undergrad How can I accurately calculate transferred spin in my 2D physics engine?
  • · Replies 3 ·
Replies
3
Views
2K
Graduate Ground state calculation with a time averaged wave function
  • · Replies 2 ·
Replies
2
Views
2K