Virtual Synthesis of Electronic Nanomaterials: Fundamentals and Prospects

Part of the Lecture Notes in Nanoscale Science and Technology book series (LNNST, volume 5)


Increasingly, integrated logic-storage and quantum information-process-ing paradigms are being viewed as dominant approaches to facilitate further advances in electronics, communication, information processing, and storage technologies. Realization of these concepts is based upon understanding the formation of coherent, polarized, and especially entangled (CPE) electron spin states, ability to control their dynamics and their contributions to quantum spin–charge transport properties of small, few-atomic systems at realistic conditions at interfaces and in quantum confinement.

This chapter is focused on novel, first-principle, synergetic theoretical and computational methods designed to predict the electron spin–charge transport properties of small atomic clusters (quantum dots, or QDs) and molecules that may be used as sources of CPE electron spin states. Theoretical methods are derived from a many-body quantum theory formalism – a projection operator method by Zubarev and Tserkovnikov (ZT) – based on equilibrium, commutatorial two-time temperature Green functions (or TTGFs). The ZT approach has been widely used to predict thermodynamic and charge transport properties of bulk systems, including metals, semi- and superconductors, etc. In this chapter, the linearized version of the ZT method is generalized to include strongly spatially inhomogeneous systems, such as a single molecule or QD.

There are several significant advantages of this approach, as compared to the traditional nonequilibrium two-time thermodynamic and field-theoretical Green function (NGF) methods that are used to study electron transport at nanoscale. In particular, the TTGF method does not require introduction of the distribution functions to link the GFs to the transport coefficients (in contrast to the existing NGF-based methods), thus avoiding effects of this major uncontrolled approximation, while also significantly reducing the use of controlled approximations and calculation efforts related to derivation of a kinetic theory. Further on, the TTGFs are susceptibilities, and thus are directly related to experimentally assessable microscopic charge, spin and microcurrent densities. In their turn, the latter quantities are directly related to the spin states of contributing electrons. Thus, measurements of these quantities provide direct experimental information on the contributing electron spin states. It is also important that the equilibrium TTGFs have to be calculated only once for a considered system, while NGFs must be calculated for the same system every time when process conditions change. The theoretical TTGF-based formulae for the electron transport coefficients directly related to experimental data are crucial to identify propagating (or dynamic) CPE electron spin states.

Practical significance of the fundamental insights into electron spin–charge transport provided by analytical theoretical means is limited without accurate data on the equilibrium electronic structure of small systems, because specific predictions are very sensitive to details of the electron spin–charge density distributions of the small systems and their quantum confinement. These data can be obtained using virtual (i.e., many-body quantum theory-based computational) synthesis and evaluation of the corresponding model molecules and QDs. Such computational results used in theoretical formulae provide reliable predictions, and thus a valuable guideline for experimental synthesis of small systems with predesigned electron CPE spin states and spin–charge transport properties. In this work, GAMESS software package has been used to synthesize computationally several artificial molecules composed of semiconductor compound atoms. The data so obtained contain detailed information on the molecular structure, composition, chemistry, electron energies, spin and charge distributions, and electron wave functions (molecular orbits) necessary to identify electron spin states of interest (such as entangled spin states where electrons share the spatial portion of their wave function while localized on or propagating to different QDs: spin-based qubits), and can be further used in the ZT-based theoretical formulae to calculate the TTGFs, and thus electron spin–charge transport properties of the studied systems.


Quantum Confinement Covalent Radius Occupied Orbit Inhomogeneous System Spin Density Distribution 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



Support of the National Science Foundation through the grants DMR No. 0340613 and No. 0647356 is appreciated.


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Copyright information

© Springer Science+Business Media, LLC 2009

Authors and Affiliations

  1. 1.Department of PhysicsUniversity of IdahoMoscowUSA
  2. 2.Air Force Research Laboratory, Materials and Manufacturing DirectorateWright-Patterson Air Force BaseUSA

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