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Theory of Tunneling Spectroscopy in a Mn12 Single-Electron Transistor by Density-Functional Theory Methods

Michalak, Lukasz LU ; Canali, Carlo ; Pederson, Mark R. ; Paulsson, Magnus and Benza, Vincenzo G. (2010) In Physical Review Letters 104(1).
Abstract
We consider tunneling transport through a Mn12 molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wave functions from Kohn-Sham orbitals allows for the determination of spin-dependent matrix elements for use in transport calculations. The tunneling conductance at finite bias is characterized by peaks representing transitions between spin multiplets, separated by an energy on the order of the magnetic anisotropy. The energy splitting of the spin multiplets and the spatial part of their many-body wave functions, describing the orbital degrees of freedom of the excess charge, strongly affect the electronic transport, and can lead to negative differential conductance.
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author
; ; ; and
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review Letters
volume
104
issue
1
article number
017202
pages
4 pages
publisher
American Physical Society
external identifiers
  • scopus:73649097957
ISSN
1079-7114
DOI
10.1103/PhysRevLett.104.017202
language
English
LU publication?
no
id
a326237a-af3d-4c44-b464-b94349e8d390
date added to LUP
2020-02-18 17:04:29
date last changed
2022-02-01 03:40:47
@article{a326237a-af3d-4c44-b464-b94349e8d390,
  abstract     = {{We consider tunneling transport through a Mn12 molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wave functions from Kohn-Sham orbitals allows for the determination of spin-dependent matrix elements for use in transport calculations. The tunneling conductance at finite bias is characterized by peaks representing transitions between spin multiplets, separated by an energy on the order of the magnetic anisotropy. The energy splitting of the spin multiplets and the spatial part of their many-body wave functions, describing the orbital degrees of freedom of the excess charge, strongly affect the electronic transport, and can lead to negative differential conductance.}},
  author       = {{Michalak, Lukasz and Canali, Carlo and Pederson, Mark R. and Paulsson, Magnus and Benza, Vincenzo G.}},
  issn         = {{1079-7114}},
  language     = {{eng}},
  month        = {{01}},
  number       = {{1}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review Letters}},
  title        = {{Theory of Tunneling Spectroscopy in a Mn12 Single-Electron Transistor by Density-Functional Theory Methods}},
  url          = {{http://dx.doi.org/10.1103/PhysRevLett.104.017202}},
  doi          = {{10.1103/PhysRevLett.104.017202}},
  volume       = {{104}},
  year         = {{2010}},
}