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Spin-dependent electron transport through a Mn-phthalocyanine molecule - A steady-state density functional theory (SS-DFT) study

TitleSpin-dependent electron transport through a Mn-phthalocyanine molecule - A steady-state density functional theory (SS-DFT) study
Publication TypeJournal Article
Year of Publication2016
AuthorsLiu, Shuanglong, Xi Yongjie, Guo Na, Yam Kah Meng, and Zhang Chun
JournalCan. J. Chem.
Volume94
Pagination1002–1005
Date Published12/2016
ISSN0008-4042
Keywordsmanganese phthalocyanine, Quantum transport, ss-dft
Abstract

We generalize the recently proposed steady-state density functional theory (SS-DFT) to spin-dependent cases and theoretically investigate the electronic and transport properties of a Mn-phthalocyanine molecule sandwiched between two graphene nanoribbon leads. The junction filters spin-up (minority spin) electrons while allowing spin-down (majority spin) electrons to pass with a filtering efficiency of about 99.5% at low biases. The spin-down electrons are found to tunnel through the junction via the HOMO orbital of the Mn-phthalocyanine molecule. Detailed analysis of the spin-dependent electron tunneling mechanism as well as the electronic/magnetic properties of the junction is presented.

DOI10.1139/cjc-2016-0280

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