To investigate the core-shell structures with Kohn-Sham DFT scheme,
1- What is the best expression for the effective potential inside the dielectric core?
2- Is there any variations in the effective mass in the expressions?
3- What is the simplest strategy to terminate the surrounding environment?
I have admittedly some difficulties in understanding what you want to simulate. can you be more specific, by providing an example?
DFT is a theoretical framework to investigate the electronic properties and everything that depends on electrons (forces, chemical bonds, transport, electronic bands, and so on). So it should be able to study core-shell structures (I have used it for small core-shell nano particles) but providing an example of your planned investigation might give an idea of what you need and we can provide a more informative answer.
Best regards,
Roberto
The Kohn-Sham Density Functional Theory (KS-DFT) is a widely used method for investigating the electronic structure of materials, including core-shell structures.
The effective potential inside the dielectric core can be expressed in different ways, but the most common one is the local density approximation (LDA) or the generalized gradient approximation (GGA).
These approximations are based on the electron density and its gradient, respectively, and they provide a good balance between accuracy and computational cost.
In LDA, the effective potential is given by the expression: V_s(r) = V_ext(r) + V_H(r) + V_xc(r)
Where V_ext(r) is the external potential, V_H(r) is the Hartree potential and V_xc(r) is the exchange-correlation potential.
In GGA, the effective potential is given by the expression: V_s(r) = V_ext(r) + V_H(r) + V_xc(r,n)
Where V_ext(r) is the external potential, V_H(r) is the Hartree potential and V_xc(r,n) is the exchange-correlation potential which depends on the density and its gradient.
It is worth noting that there are other functional approximations for the effective potential, such as the hybrid functionals which combine the LDA/GGA with a portion of the exact exchange, or the meta-GGA functionals which take into account the kinetic energy density of the system.
To better understand the DFT simulation of nano plasmon propagation, I would like to simulate the bulk gold layer with nm thickness, immersed in the SiO2, which can be formulated with the 1D schrodinger equation. My quasion is on the potential energies in the dielctric layer. Dielectric prevents the movement of electron, there is no kinetic energy term for insulators.
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