Computational methods for electron transport and their application in nanodevices
Citation:
Ivan Rungger, 'Computational methods for electron transport and their application in nanodevices', [thesis], Trinity College (Dublin, Ireland). School of Physics, 2009, pp 308Download Item:
Abstract:
The present thesis deals with the development of theoretical and computational tools
for the first principles study of ground state and electronic transport properties of
nanoscale devices and the application of these tools to systems of current interest.
The ground state properties are studied within density functional theory (DFT) using
the SIESTA code, whereas the transport properties are investigated using the nonequilibrium Green's functions (NEGF) formalism implemented in the SMEAGOL
code. This is itself is based on SIESTA. We present our implementation a new
algorithm for the calculation of the self-energies for quasi one-dimensional systems.
The main advantage of this method is that all the singularities in the computation
are avoided wherever possible, .so that it is very stable and accurate. We also present
a formalism for the inclusion of bound states in the calculation of the non-equilibrium
charge density within the NEGF method, which we also use to treat systems with very
weakly coupled states. Based on this formalism an adaptive energy-mesh scheme for
the integration over energy of the density of states and transmission is implemented.
Author: Rungger, Ivan
Advisor:
Sanvito, StefanoQualification name:
Doctor of Philosophy (Ph.D.)Publisher:
Trinity College (Dublin, Ireland). School of PhysicsNote:
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Physics, Ph.D., Ph.D. Trinity College Dublin.Metadata
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