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Atomistic Simulations in Nanostructures Composed of Tens of Millions of Atoms: Importance of long-range Strain Effects in Quantum Dots

M. Korkusinski, G. Klimeck, H. Xu, S. Lee, S. Goasguen and F. Saied
Purdue University, US

Keywords:
nanostructures, atomistic simulations, strain, electronic structure

Abstract:
Realistic calculations of propertioes of nanostructures begin with the determination of equilibrium positions of constituent atoms. The nanoelectronic modeling tool NEMO-3D determines these positions by minimizing the total elastic energy. The displacements are further used to influence the 20-band nearest-neighbor tight-binding Hamiltonian employed to calculate electronic properties of the structure. This work reports a displacement calculation within a domain consisting of up to 64 million atoms, and an electronic calculation on a subdomain containing up to 21 million atoms. Unique and targeted eigenstates are extracted. Sensitivity of electronic eigenenergies to changes in position and character of strain domain boundaries is examined on model and realistic systems.

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