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Article Dans Une Revue Modelling Simul. Mater. Sci. Eng. Année : 2000

The simulation of electron diffusion in solids at finite temperature

J. Carter
  • Fonction : Auteur
B J Hickey
  • Fonction : Auteur
G J Morgan
  • Fonction : Auteur

Résumé

We show how the transport of properties of electrons in disordered solids can be simulated taking into account atomic motion. The time-dependent Schrödinger equation and the molecular dynamics equation are solved in tandem for electronic diffusion and as a test of the methods we obtain metallic behaviour and variable range hopping in appropriate circumstances. We also describe a stable algorithm which introduces dissipation into the Schrödinger equation via imaginary components for the energy levels enabling electrons to be removed from a system as is necessary in device simulation. This is important because the often used leap frog method becomes unstable in this situation.
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Dates et versions

hal-04063697 , version 1 (11-04-2023)

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  • HAL Id : hal-04063697 , version 1

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J. Carter, Lisa Michez, B J Hickey, G J Morgan. The simulation of electron diffusion in solids at finite temperature. Modelling Simul. Mater. Sci. Eng., 2000, 9, pp.37-45. ⟨hal-04063697⟩
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