Ab-initio Electronic Structure Calculations for Aluminum Arsenide Nanocrystals using Hartree-Fock Method Coupling with Large Unit Cell Method

Author(s): Akram Hashim Taha, Adnan H. Al-Arajiy

The simulation of the electronic structure of aluminum arsenide nanocrystals (ncs) by means of Ab-initio restricted Hartree-Fock (HF) method within the large unit cell (LUC) formalism has been carried out in the present work . Gaussian 03 package is used to study the AlAs ncs with 8, 16, 54, 64 and 128 core atoms in the wavelength range (0.229-0.274) µm. Results shows the dependency of the number of core atoms on the structural and electronic properties of the AlAs ncs. The no. of core atoms is proportional to cohesive energy, the density of states and the energy gap. Other properties such as total energy, lattice constant and the ionicity inversely depends of the no. of core atoms. More stability values for both energy gap and lattice constant was found beyond 64 core atoms.

AlAs ncs, Ab-initio, Hartree-Fock, LUC

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