Ab initio calculation of the biasdependent transport properties of Mn12 molecules
Citation:
C.D. Pemmaraju, I. Rungger, and S. Sanvito, Ab initio calculation of the biasdependent transport properties of Mn12 molecules, Physical Review B, 80, 2009, 104422Download Item:
PhysRevB.80.104422.pdf (Published (publisher's copy)) 886.8Kb
Abstract:
The bias-dependent transport properties of a device constructed by sandwiching a Mn
12
single molecule
magnet between gold electrodes are investigated within an
ab initio
framework combining the nonequilibrium
Green?s function approach with density-functional theory. The self-consistently calculated current-voltage,
I
-
V
,
curves exhibit characteristic negative differential resistances. These originate from the interplay between elec-
tron localization and the rehybridization of the Mn
12
molecular levels in an external electric field. Interestingly,
such features in the transport are sensitive to the internal spin configuration of the molecule. This may therefore
enable one to infer the internal spin state of the molecule from a detailed knowledge of the
I
-
V
Sponsor
Grant Number
European Union (EU)
SpiDME EC-FP6 NEST
Science Foundation Ireland (SFI)
07/RFP/ PHYF235
Science Foundation Ireland (SFI)
07/IN.1/I945
Author's Homepage:
http://people.tcd.ie/sanvitosDescription:
PUBLISHED
Author: SANVITO, STEFANO; RUNGGER, IVAN
Type of material:
Journal ArticleCollections:
Series/Report no:
Physical Review B80
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PhysicsSubject (TCD):
Nanoscience & MaterialsLicences: