QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Misha111 on April 29, 2018, 15:19
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Hello! Why is the bandstructere calculated with Y, G, X indexes rather than G, Z in the direction of quantization in the "[https://docs.quantumwise.com/tutorials/inas_2d_mgga/inas_2d_mgga.html]" tutorial? what determines the choice of k-point sampling to 7, 7, 7?
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Hello! Why is the bandstructere calculated with Y, G, X indexes rather than G, Z in the direction of quantization in the "[https://docs.quantumwise.com/tutorials/inas_2d_mgga/inas_2d_mgga.html]" tutorial?
Because there is no periodicity in the quantization direction. I would suggest reading some textbook on Solid State Physics, e.g., by Ashcroft and Mermin, for having a better understanding of band structure concept.
The k-point sampling is to be chosen to achieve convergence of the physical quantity of study (e.g., band structure) with respect to the number of k-points in the Brillouin zone. The tolerance for the physical quantity convergence is set by the user, depending on the required accuracy.
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thanks for the answer