Theoretical nanotechnology


The recent progress in fabrication and characterization methods is closely related with elaborate theoretical analysis and simulation from first principles. The major goal of theory is to reduce the development costs, but also predict new phenomena and functionalities of the nanoworld.


Multiple scattering methods for electrons, photons, phonons

Muliple scattering methods are used since decades to solve wave propagation. The concept is very efficient and the basic theory can be adapted to solve electron, photon or phonon propagation in complex media.



Electromagnetic waves interact with periodic arrangements of metallic or dielectric nanostructures giving rice to novel phenomena like frequency regions where no light propagation is allowed (photonic band gaps) or even exotic responce like negative refraction, but also subwavelength imaging. Understanding, predicting and tayloring such effects in the visible, and near infra-red would eventually lead to novel ways to engineer light-matter interactions, minituarize optical cirquits, and exploit near field effects that can revolutionize microscopy.

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Nanoscale heat transport

Downsizing the fuctional components of electronic cirquits has direct consequences in elecronic, optical, magnetic properties. Heat transport in the nanoscale has drawn less attention, but is also directly affected for sizes smaller than the heat carrier mean free path. Such effects can be studied with atomistic classical molecular dynamics simulations.

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Theoretical methods in electronic structure (last update 2003)


The Korringa-Kohn-Rostoker Green function method

KKR manual (2002)


Electronic transport in the nanoscale


Nanocontacts - Nanowires

Tunneling magnetorsistance (TMR)

Electronic structure of surfaces

Scanning Tunneling Microscope simulations

Surface energetics

Electronic structure of defects

Ab initio electronic structure of defects including calculations of local structure and geometry of defects in semiconcuctors and metals.

Magnetic properties of defects in metals






Nikos Papanikolaou

Intitute of Microelectronics,NCSR Demokritos, Ag. Paraskevi, GR-153 10, Athens Greece.
Last update 3 Jan 2010