dc.contributor.author | SANVITO, STEFANO | en |
dc.contributor.author | RUNGGER, IVAN | en |
dc.date.accessioned | 2014-02-03T14:27:37Z | |
dc.date.available | 2014-02-03T14:27:37Z | |
dc.date.issued | 2009 | en |
dc.date.submitted | 2009 | en |
dc.identifier.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, 104422 | en |
dc.identifier.other | Y | en |
dc.description | PUBLISHED | en |
dc.description.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 | en |
dc.description.sponsorship | We thank Greg Szluncheski for interesting discussions
and Roberta Sessoli for having driven our attention towards
Mn
12
and for having provided us with crystallographic data
on Mn
12
. This work is sponsored by Science Foundation of
Ireland
Grants No. 07/IN.1/I945 and No. 07/RFP/
PHYF235
and by the European Union
Grant No. SpiDME
EC-FP6 NEST
. Computational resources have been pro-
vided by the HEA IITAC project managed by the Trinity
Centre for High Performance Computing and by the Irish
Center for High-End Computing | en |
dc.format.extent | 104422 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Physical Review B | en |
dc.relation.ispartofseries | 80 | en |
dc.rights | Y | en |
dc.subject | Physics | en |
dc.title | Ab initio calculation of the biasdependent transport properties of Mn12 molecules | en |
dc.type | Journal Article | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | en |
dc.identifier.rssinternalid | 64317 | en |
dc.relation.ecprojectid | info:eu-repo/grantAgreement/EC/FP7/07/IN.1/I945 | |
dc.subject.TCDTheme | Nanoscience & Materials | en |
dc.identifier.rssuri | http://prb.aps.org/abstract/PRB/v80/i10/e104422 | en |
dc.contributor.sponsor | European Union (EU) | en |
dc.contributor.sponsorGrantNumber | SpiDME EC-FP6 NEST | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.contributor.sponsorGrantNumber | 07/RFP/ PHYF235 | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.contributor.sponsorGrantNumber | 07/IN.1/I945 | en |
dc.identifier.uri | http://hdl.handle.net/2262/67978 | |