The wave function at the border of Wigner-Seitz cell

In summary, the wave function at the border of Wigner-Seitz cell is a mathematical function that describes the probability amplitude of finding an electron at a specific location within the cell. It is calculated using Schrödinger's equation and is significant in understanding the electronic properties of crystalline materials. It is directly related to the electron density and its effects can be observed through experimental techniques such as X-ray diffraction.
  • #1
hokhani
483
8
In the cellular method of calculating the band structure:
Why we have to take zero the normal derivative of the wave function at the Wigner-Seitz cell's border?
 
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  • #2
Because of symmetry. At the faces of the Wigner-Seitz cells there is a mirror symmetry, and if the wavefunction has a non-zero derivative at that point (normal to the face) that would violate the requirement of the Schrodinger equation that the wavefunction be twice-differentiable in all space.
 
  • #3
Also take in mind that this only holds for the states with k=0.
 
  • #4
I thank both of you daveyrocket and DrDu.
 

Related to The wave function at the border of Wigner-Seitz cell

1. What is the wave function at the border of Wigner-Seitz cell?

The wave function at the border of Wigner-Seitz cell refers to the mathematical function that describes the probability amplitude of finding an electron at a specific location within the Wigner-Seitz cell. It is a fundamental concept in solid state physics, particularly in the study of crystalline structures.

2. How is the wave function at the border of Wigner-Seitz cell calculated?

The wave function at the border of Wigner-Seitz cell is calculated using Schrödinger's equation, which takes into account the potential energy of the electrons within the crystal lattice. Other factors such as boundary conditions and symmetry of the lattice also play a role in the calculation of the wave function.

3. What is the significance of the wave function at the border of Wigner-Seitz cell?

The wave function at the border of Wigner-Seitz cell provides important information about the electronic properties of a crystalline material. It can help determine the band structure, conductivity, and other physical characteristics of the material. Understanding the wave function is crucial in the development of electronic devices and technologies.

4. How does the wave function at the border of Wigner-Seitz cell relate to the electron density?

The wave function at the border of Wigner-Seitz cell is directly related to the electron density within the crystal lattice. The square of the wave function gives the probability density of finding an electron at a specific location, which in turn determines the overall electron density of the crystal.

5. Can the wave function at the border of Wigner-Seitz cell be experimentally observed?

The wave function at the border of Wigner-Seitz cell cannot be directly observed experimentally, as it is a mathematical concept. However, its effects can be observed through various experimental techniques such as X-ray diffraction, which can provide information about the crystalline structure and electron density of a material.

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