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Volumn 81, Issue 12, 2010, Pages

Transient dynamics of molecular devices under a steplike pulse bias

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EID: 77955130381     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.121103     Document Type: Article
Times cited : (36)

References (21)
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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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    • 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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    • Taylor, J.1    Guo, H.2    Wang, J.3
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    • In ab initio calculation, the nonorthogonal atomic basis set can be used to calculate dc transport properties. For ac transport properties such as the transient current, however, the basis set must be orthogonalized.
    • In ab initio calculation, the nonorthogonal atomic basis set can be used to calculate dc transport properties. For ac transport properties such as the transient current, however, the basis set must be orthogonalized.
  • 16
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    • In order to use this formalism [Eq. ] correctly, one must be careful in the self-energy calculation where one usually adds a small imaginary part to the real energy E→E+iη in order to resolve the retarded or advanced self-energies. Unfortunately, this parameter η will introduce many spurious poles in the lower half plane with imaginary part of the poles less than η. This has no effect on ac current if it is calculated directly. However, if the theorem of residue is used such as Eq. the transient behavior will be dominated by spurious poles. To eliminate this effect, one has to calculate the self-energy by setting η=0.
    • In order to use this formalism [Eq.] correctly, one must be careful in the self-energy calculation where one usually adds a small imaginary part to the real energy E → E + i η in order to resolve the retarded or advanced self-energies. Unfortunately, this parameter η will introduce many spurious poles in the lower half plane with imaginary part of the poles less than η. This has no effect on ac current if it is calculated directly. However, if the theorem of residue is used such as Eq. the transient behavior will be dominated by spurious poles. To eliminate this effect, one has to calculate the self-energy by setting η = 0.
  • 18
  • 19
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    • We have checked that the oscillation is not due to the bound states in the scattering region by increasing the size of simulation box (Ref.).
    • We have checked that the oscillation is not due to the bound states in the scattering region by increasing the size of simulation box (Ref.).
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    • 10.1103/PhysRevB.75.195115
    • G. Stefanucci, Phys. Rev. B 75, 195115 (2007). 10.1103/PhysRevB.75.195115
    • (2007) Phys. Rev. B , vol.75 , pp. 195115
    • Stefanucci, G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.