Electronic Transport as a Driver for Self-Interaction-Corrected Methods

Handle URI:
http://hdl.handle.net/10754/598149
Title:
Electronic Transport as a Driver for Self-Interaction-Corrected Methods
Authors:
Pertsova, Anna; Canali, Carlo Maria; Pederson, Mark R.; Rungger, Ivan; Sanvito, Stefano
Abstract:
© 2015 Elsevier Inc. While spintronics often investigates striking collective spin effects in large systems, a very important research direction deals with spin-dependent phenomena in nanostructures, reaching the extreme of a single spin confined 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 first-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 fields 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 nano- and 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 different 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 fields 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.
Citation:
Pertsova A, Canali CM, Pederson MR, Rungger I, Sanvito S (2015) Electronic Transport as a Driver for Self-Interaction-Corrected Methods. Advances In Atomic, Molecular, and Optical Physics: 29–86. Available: http://dx.doi.org/10.1016/bs.aamop.2015.06.002.
Publisher:
Elsevier BV
Journal:
Advances In Atomic, Molecular, and Optical Physics
Issue Date:
2015
DOI:
10.1016/bs.aamop.2015.06.002
Type:
Book Chapter
ISSN:
1049-250X
Sponsors:
I.R. acknowledges financial support from KAUST and the EU project ACMOL (FP7-FET GA618082). Computational resources for the linear response electron transport simulations have been provided by ICHEC and TCHPC. C.M.C. and A.P. are supported by the Faculty of Natural Sciences at Linnaeus University and by the Swedish Research Council under Grant Number: 621-2010-3761.
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Full metadata record

DC FieldValue Language
dc.contributor.authorPertsova, Annaen
dc.contributor.authorCanali, Carlo Mariaen
dc.contributor.authorPederson, Mark R.en
dc.contributor.authorRungger, Ivanen
dc.contributor.authorSanvito, Stefanoen
dc.date.accessioned2016-02-25T13:13:37Zen
dc.date.available2016-02-25T13:13:37Zen
dc.date.issued2015en
dc.identifier.citationPertsova A, Canali CM, Pederson MR, Rungger I, Sanvito S (2015) Electronic Transport as a Driver for Self-Interaction-Corrected Methods. Advances In Atomic, Molecular, and Optical Physics: 29–86. Available: http://dx.doi.org/10.1016/bs.aamop.2015.06.002.en
dc.identifier.issn1049-250Xen
dc.identifier.doi10.1016/bs.aamop.2015.06.002en
dc.identifier.urihttp://hdl.handle.net/10754/598149en
dc.description.abstract© 2015 Elsevier Inc. While spintronics often investigates striking collective spin effects in large systems, a very important research direction deals with spin-dependent phenomena in nanostructures, reaching the extreme of a single spin confined 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 first-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 fields 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 nano- and 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 different 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 fields 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.en
dc.description.sponsorshipI.R. acknowledges financial support from KAUST and the EU project ACMOL (FP7-FET GA618082). Computational resources for the linear response electron transport simulations have been provided by ICHEC and TCHPC. C.M.C. and A.P. are supported by the Faculty of Natural Sciences at Linnaeus University and by the Swedish Research Council under Grant Number: 621-2010-3761.en
dc.publisherElsevier BVen
dc.subjectAveraged self-interaction correctionen
dc.subjectCoulomb blockadeen
dc.subjectElectronic structureen
dc.subjectMolecular magnetsen
dc.subjectQuantum informationen
dc.subjectSpin dependent transporten
dc.titleElectronic Transport as a Driver for Self-Interaction-Corrected Methodsen
dc.typeBook Chapteren
dc.identifier.journalAdvances In Atomic, Molecular, and Optical Physicsen
dc.contributor.institutionLinnaeus University, Kalmar, Swedenen
dc.contributor.institutionJohns Hopkins University, Baltimore, United Statesen
dc.contributor.institutionTrinity College Dublin, Dublin, Irelanden
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