Title :
A flexible, plane-wave-based formulation of continuum elasticity and multiband k·p models
Author :
Marquardt, Oliver ; Schulz, Stefan ; O´Reilly, Eoin P. ; Freysoldt, Christoph ; Boeck, Sixten ; Hickel, Tilmann ; Neugebauer, Jörg
Author_Institution :
Tyndall Nat. Inst., Cork, Ireland
Abstract :
We present a highly flexible, plane-wave based formulation of continuum elasticity and multiband k·p-formalism to study the elastic and electronic properties of semiconductor nanostructures. This approach has been implemented in the framework of the density functional theory (DFT) software library S/Phi/nX [1] and allows the investigation of arbitrary-shaped nanostructures such as quantum wells, wires and dots consisting of various materials. Moreover, our approach grants the flexibility to employ user-generated k·p Hamiltonians suited to the requirements of the study regarding accuracy and computational costs.
Keywords :
III-V semiconductors; continuum mechanics; density functional theory; elasticity; gallium arsenide; ground states; indium compounds; materials science computing; semiconductor quantum dots; semiconductor quantum wells; semiconductor quantum wires; software libraries; DFT; In0.35Ga0.65As-GaAs; continuum elasticity; density functional theory; elastic properties; electronic properties; flexible plane wave based formulation; multiband k·p models; quantum dots; quantum wells; quantum wires; semiconductor nanostructures; software library S/Phi/nX; user-generated k·p Hamiltonians; Accuracy; Elasticity; Electric potential; Geometry; Semiconductor nanostructures; Strain;
Conference_Titel :
Numerical Simulation of Optoelectronic Devices (NUSOD), 2011 11th International Conference on
Conference_Location :
Rome
Print_ISBN :
978-1-61284-876-1
Electronic_ISBN :
2158-3234
DOI :
10.1109/NUSOD.2011.6041165
