Is my calculation of carrier density sufficient for all electrons in bulk?

In summary, the conversation discusses the process of solving Schrodinger and Poisson's equations in a self consistent way. The speaker has obtained eigenvalues from solving the Schrodinger equation and is now calculating electron density using a fermi function. They are also calculating charge density using carrier densities and using this in Poisson's equation for modified potential. The speaker is doubtful about the calculation of carrier density and questions if a single equation is sufficient to account for all electrons in bulk. They also mention the need to multiply the calculated n with Nn0, which represents the electron density at equilibrium. The conversation also touches upon the application of exchange-correlation in solving many electron problems and the need to identify the conduction band to obtain carrier electrons.
  • #1
dhirendra2212
1
0
Hello,

I am solving schrodinger and poisson's equation in a self consistent way. I solved schrodinger equation and obtained eigen values which are allowed energy states. now I am calculating electron density with
n=sum(psi*psi*f(E))

where f(E)=1/(1+exp((E-Ef)/kT)) fermi function.

Now I am calculating charge density with carrier densities and putting that in poisson's equation for modified potential.

I am strongly doubtful of calculation of this carrier density n.
My question is, is that single equation is sufficient to account for all electrons in bulk.
though all electrons are identical and indistinguishable, so solution for every electron will be same, but then I think I have to multiply n (above mentioned) with Nn0 which is electron density at equilibrium = ni*ni/Na (for p-type bulk)
 
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  • #2
Did you integrate your results over reciprocal space?
In that case you should find out the DOS and use n = integration of D(E) x f(E)

Schrodinger's equation in its basic form is not applicable to many electron problems. Apply exchange-correlation for that.

The n you calculated is total number of electrons, not all of which are carriers. Identify the conduction band and use that energy as limits to get carrier electrons.
 

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QM charge density calculation is a computational method used in quantum mechanics to determine the distribution of electric charge within a molecule or system. It allows for the calculation of the electronic charge density, as well as the identification of regions of high and low electron density.

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QM charge density calculation has a wide range of applications in chemistry, physics, and materials science. It is used to study the properties of molecules and materials, design new drugs and catalysts, and understand chemical reactions. It can also be used to analyze experimental data and validate theoretical models.

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