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Volumn 78, Issue 19, 2008, Pages

Magnetic proximity effect at the molecular scale: First-principles calculations

Author keywords

[No Author keywords available]

Indexed keywords


EID: 57149128229     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.193307     Document Type: Article
Times cited : (33)

References (27)
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    • Dalgleish, H.1    Kirczenow, G.2
  • 17
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    • Zhannyu Ning, Yu Zhu, Jian Wang, and Hong Guo, Phys. Rev. Lett. 100, 056803 (2008). 10.1103/PhysRevLett.100.056803
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 056803
    • Ning, Z.1    Zhu, Y.2    Wang, J.3    Guo, H.4
  • 20
    • 57149146371 scopus 로고    scopus 로고
    • Relaxation indicates that the bridge and the hollow sites have lowest total energy. In the relaxed structure, the molecule is bonded about 3.5-4.0 off the left lead where the larger absorption distance makes a slightly larger total energy by less than 100 meV. The surface magnetic moment at the Fe or molecule contact is more stable when bond length is varied around 4.0. We therefore fixed the contact distance to be 4.0 throughout the calculations.
    • Relaxation indicates that the bridge and the hollow sites have lowest total energy. In the relaxed structure, the molecule is bonded about 3.5-4.0 off the left lead where the larger absorption distance makes a slightly larger total energy by less than 100 meV. The surface magnetic moment at the Fe or molecule contact is more stable when bond length is varied around 4.0. We therefore fixed the contact distance to be 4.0 throughout the calculations.
  • 21
    • 4243720937 scopus 로고    scopus 로고
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    • J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63, 245407 (2001) 10.1103/PhysRevB.63.245407
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    • Taylor, J.1    Guo, H.2    Wang, J.3
  • 22
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    • 10.1103/PhysRevB.63.121104
    • J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63, 121104 (2001). 10.1103/PhysRevB.63.121104
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  • 23
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    • In NEGF-DFT calculation, the Hamiltonian is converged to 1.0-4 eV. We use a double zeta polarized linear combination of atomic orbitals (LCAO) basis and the exchange correlation is treated at the local spin-density approximation level. As a check to the basis, we confirmed that electronic structures of bulk Fe as well as gas phase molecules N2, CH4, and H2 all well reproduce those obtained from the full potential linearized augmented plane-wave (LAPW) method.
    • In NEGF-DFT calculation, the Hamiltonian is converged to 1.0-4 eV. We use a double zeta polarized linear combination of atomic orbitals (LCAO) basis and the exchange correlation is treated at the local spin-density approximation level. As a check to the basis, we confirmed that electronic structures of bulk Fe as well as gas phase molecules N2, CH4, and H2 all well reproduce those obtained from the full potential linearized augmented plane-wave (LAPW) method.
  • 25
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    • C. C. Kaun and Hong Guo, Nano Lett. 3, 1521 (2003). 10.1021/nl0346023
    • (2003) Nano Lett. , vol.3 , pp. 1521
    • Kaun, C.C.1    Guo, H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.