Calculation of energy bands using NFE

Cos[\frac{2\pi y}{a}]e^{-iGy}dy \\&= -4U \frac{1}{a^2} \int_{-a/2}^{a/2} Cos[\frac{2\pi x}{a}]e^{-iGx}dx \times \frac{sin(aG_y)}{aG_y}\end{align}\begin{align}U_G&= -4U \frac{1}{a^2} \int_{-a/2}^{a/2} Cos[\frac{2\pi x}{a}]e^{-iGx}dx \times \frac
  • #1
Judas503
23
0

Homework Statement


Consider a square lattice in two-dimensions with crystal potential
[itex] U = -4UCos[\frac{2\pi x}{a}]Cos[\frac{2\pi y}{a}] [/itex]
Apply the central field equation to find approximately the energy gap at the corner point [itex] (\frac{\pi}{a},\frac{\pi}{a}) [/itex] of the Brillouin zone. It will suffice to solve a 2 x 2 determinantal equation.


Homework Equations


The central field equation is
[itex] (\frac{\hbar ^{2} k^{2}}{2m}-E)C(k)+\sum U_{G}C(K-G) [/itex]


The Attempt at a Solution


I know that to solve this problem, we need to know the Fourier co-efficient of U(x,y) and the energy gap is 2|U_G|.
However, my calculated Fourier co-efficients are coming out to be really complicated and I'm not able to simplify it.

 
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  • #2
I think I'm doing something wrong while calculating the Fourier co-efficients. Can someone please tell me if I'm doing it correctly?My calculations are as follows:\begin{align}U(x,y) &= -4UCos[\frac{2\pi x}{a}]Cos[\frac{2\pi y}{a}] \\U_G &= \frac{1}{a^2} \int_{-a/2}^{a/2} \int_{-a/2}^{a/2} U(x,y)e^{-iG.r}dxdy \\&= -4U \frac{1}{a^2} \int_{-a/2}^{a/2} \int_{-a/2}^{a/2} Cos[\frac{2\pi x}{a}]Cos[\frac{2\pi y}{a}]e^{-iG.r}dxdy \end{align}where G.r=Gx+Gy.Now I split the integral into two parts:\begin{align}U_G &= -4U \frac{1}{a^2} \int_{-a/2}^{a/2} \int_{-a/2}^{a/2} Cos[\frac{2\pi x}{a}]e^{-iGx}dx Cos[\frac{2\pi y}{a}]e^{-iGy}dy \\&= -4U \frac{1}{a^2} \int_{-a/2}^{a/2} Cos[\frac{2\pi x}{a}]e^{-iGx}dx \int_{-a/2}^{a/2} Cos[\frac{2\pi y}{a}]e^{-iGy}dy\end{align}The two integrals are now decoupled and can be solved separately:\begin{align}U_G &= -4U \frac{1}{a^2} \int_{-a/2}^{a/2} Cos[\frac{2\pi x}{a}]e^{-iGx}dx \
 

FAQ: Calculation of energy bands using NFE

What is the purpose of calculating energy bands using NFE?

The calculation of energy bands using NFE, or Non-Equilibrium Green's Function Method, is used to study the electronic properties of materials. This method allows for the analysis of how electrons move through a material and how they contribute to its properties, such as conductivity and optical properties.

How does NFE differ from other methods of calculating energy bands?

NFE takes into account the non-equilibrium state of the electrons, meaning that they are not in thermal equilibrium with their surroundings. This allows for a more accurate calculation of energy bands in materials that are not in a perfectly balanced state, such as those in electronic devices or under external stimuli.

What are the main steps involved in calculating energy bands using NFE?

The main steps in the NFE method include defining the Hamiltonian of the system, solving the non-equilibrium Green's function equations, and then calculating the electronic density and current in the material. This process involves complex mathematical calculations and requires a deep understanding of quantum mechanics.

What are some practical applications of energy band calculations using NFE?

NFE calculations have a wide range of applications, from understanding the electronic properties of materials for advancements in technology, to predicting the behavior of materials under different conditions. Some specific examples include the design of more efficient solar cells, the development of new electronic devices, and the study of charge transport in nanoscale materials.

What are the limitations of using NFE for energy band calculations?

One limitation of NFE is that it requires a significant amount of computing power and time to perform the calculations. Additionally, the accuracy of the results is highly dependent on the quality of the input parameters and assumptions made in the calculations. Therefore, it is important to carefully consider the system being studied and the variables involved in order to obtain reliable results.

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