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Chapter Three: Electronic Transport as a Driver for Self-Interaction-Corrected Methods
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering. (Condensed Matter Physics)ORCID iD: 0000-0002-7831-7214
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering. (Condensed Matter Physics)ORCID iD: 0000-0003-4489-7561
Johns Hopkins University, USA.
Trinity College, Ireland.
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2015 (English)In: Advances In Atomic, Molecular, and Optical Physics: Volume 64 / [ed] Ennio Arimondo, Chun C. Lin and Susanne F. Yelin, Academic Press, 2015, Vol. 64, 29-86 p.Chapter in book (Refereed)
Abstract [en]

While spintronics often investigates striking collective spin e ects in large systems, a very important research direction deals with spin-dependent phenomena in nanostructures, reaching the extreme of a single spin conned in a quantum dot, in a molecule, or localized on an impurity or dopant. The issue considered in this chapter involves taking this extreme to the nanoscale and the quest to use rst-principles methods to predict and control the behavior of a few \spins" (down to 1 spin) when they are placed in an interesting environment. Particular interest is on environments for which addressing these systems with external elds and/or electric or spin currents is possible. The realization of such systems, including those that consist of a core of a few transition-metal (TM) atoms carrying a spin, connected and exchanged-coupled through bridging oxo-ligands has been due to work by many experimental researchers at the interface of atomic, molecular and condensed matter physics. This chapter addresses computational problems associated with understanding the behaviors of nanoand molecular-scale spin systems and reports on how the computational complexity increases when such systems are used for elements of electron transport devices. Especially for cases where these elements are attached to substrates with electronegativities that are very di erent than the molecule, or for coulomb blockade systems, or for cases where the spin-ordering within the molecules is weakly antiferromagnetic, the delocalization error in DFT is particularly problematic and one which requires solutions, such as self-interaction corrections, to move forward. We highlight the intersecting elds of spin-ordered nanoscale molecular magnets, electron transport, and coulomb blockade and highlight cases where self-interaction corrected methodologies can improve our predictive power in this emerging field.

Place, publisher, year, edition, pages
Academic Press, 2015. Vol. 64, 29-86 p.
Series
Advances In Atomic, Molecular, and Optical Physics, ISSN 1049-250X ; 64
Keyword [en]
Spin dependent transport; Coulomb blockade; Averaged self-interaction correction; Molecular magnets; Quantum information; Electronic structure
National Category
Condensed Matter Physics
Research subject
Physics, Condensed Matter Physics
Identifiers
URN: urn:nbn:se:lnu:diva-43575DOI: 10.1016/bs.aamop.2015.06.002ISI: 000370490900004ISBN: 978-0-12-802127-9 (print)OAI: oai:DiVA.org:lnu-43575DiVA: diva2:816294
Funder
Swedish Research Council
Available from: 2015-06-03 Created: 2015-06-03 Last updated: 2016-11-01Bibliographically approved

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Publisher's full texthttp://www.sciencedirect.com/science/article/pii/S1049250X15000051

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