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Article: First-principles calculation of current density in molecular devices

TitleFirst-principles calculation of current density in molecular devices
Authors
Issue Date2011
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B (Condensed Matter and Materials Physics), 2011, v. 84 n. 11, article no. 115412, p. 115412-1-115412-7 How to Cite?
AbstractBased on the single-particle nonequilibrium Green's function (NEGF) technique coupled with the density-functional theory (DFT), we investigate the current density distribution of a molecular device Al-C60-Al from first principles. Due to the presence of nonlocal pseudopotential, the conventional definition of current density is not suitable to describe the correct current density profile inside the molecular device. By using the new definition of current density, which includes the contribution due to the nonlocal potential, our numerical results show that the new definition of current density J(r) conserves the current. In addition, the current obtained from the current density calculated inside the molecular device equals to that calculated from the Landauer-Büttiker formula. Finally, for the molecular device Al-C60-Al, loop currents were found, which confirms the result obtained from the tight-binding approach. © 2011 American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/145573
ISSN
2014 Impact Factor: 3.736
2015 SCImago Journal Rankings: 1.933
ISI Accession Number ID
Funding AgencyGrant Number
Research Grant Council (HKU)705409P
University Grant Council of the Government of HKSARAoE/P-04/08
Funding Information:

We gratefully acknowledge the support from Research Grant Council (HKU 705409P) and University Grant Council (Contract No. AoE/P-04/08) of the Government of HKSAR.

Grants

 

DC FieldValueLanguage
dc.contributor.authorZhang, Len_US
dc.contributor.authorWang, Ben_US
dc.contributor.authorWang, Jen_US
dc.date.accessioned2012-02-28T01:55:38Z-
dc.date.available2012-02-28T01:55:38Z-
dc.date.issued2011en_US
dc.identifier.citationPhysical Review B (Condensed Matter and Materials Physics), 2011, v. 84 n. 11, article no. 115412, p. 115412-1-115412-7en_US
dc.identifier.issn1098-0121-
dc.identifier.urihttp://hdl.handle.net/10722/145573-
dc.description.abstractBased on the single-particle nonequilibrium Green's function (NEGF) technique coupled with the density-functional theory (DFT), we investigate the current density distribution of a molecular device Al-C60-Al from first principles. Due to the presence of nonlocal pseudopotential, the conventional definition of current density is not suitable to describe the correct current density profile inside the molecular device. By using the new definition of current density, which includes the contribution due to the nonlocal potential, our numerical results show that the new definition of current density J(r) conserves the current. In addition, the current obtained from the current density calculated inside the molecular device equals to that calculated from the Landauer-Büttiker formula. Finally, for the molecular device Al-C60-Al, loop currents were found, which confirms the result obtained from the tight-binding approach. © 2011 American Physical Society.-
dc.languageengen_US
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/en_US
dc.relation.ispartofPhysical Review B (Condensed Matter and Materials Physics)en_US
dc.rightsCreative Commons: Attribution 3.0 Hong Kong Licenseen_US
dc.rightsPhysical Review B (Condensed Matter and Materials Physics). Copyright © American Physical Society.-
dc.titleFirst-principles calculation of current density in molecular devicesen_US
dc.typeArticleen_US
dc.identifier.emailWang, J: jianwang@hku.hken_US
dc.identifier.authorityWang, J=rp00799en_US
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1103/PhysRevB.84.115412-
dc.identifier.scopuseid_2-s2.0-80053590017-
dc.identifier.hkuros198640en_US
dc.identifier.hkuros205775-
dc.identifier.volume84en_US
dc.identifier.issue11-
dc.identifier.spage115412-1en_US
dc.identifier.epage115412-7en_US
dc.identifier.isiWOS:000294922400004-
dc.publisher.placeUnited States-
dc.relation.projectTheory, Modeling, and Simulation of Emerging Electronics-

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