The application of density functional, local orbitals, and scattering theory to quantum transport

X. Zhang; L. Fonseca; A. A. Demkov

doi:10.1002/1521-3951(200209)233:1<70::AID-PSSB70>3.0.CO;2-J

The application of density functional, local orbitals, and scattering theory to quantum transport

X. Zhang, L. Fonseca, A. A. Demkov

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

Abstract

We describe in detail a theoretical scheme to combine a first-principles density functional Hamiltonian and non-perturbative scattering theory for transport calculations. The method is implemented using the local orbital basis. We derive the widely used expression for the transmission function T(E) = Tr [Γ̂_rĜ_dΓ̂₁⁺Ĝ_d⁺] starting with the Lippmann-Schwinger equation. The block-recursion technique is used to calculate the Green Functions of the semi-infinite leads. We apply the developed formalism to study the electron transport through a single Al atom, and compare results of our approach to the literature. The localized states are investigated with the inverse participation ratio, and traced to the features in the transmission function.

Original language	English (US)
Pages (from-to)	70-82
Number of pages	13
Journal	Physica Status Solidi (B) Basic Research
Volume	233
Issue number	1
DOIs	https://doi.org/10.1002/1521-3951(200209)233:1<70::AID-PSSB70>3.0.CO;2-J
State	Published - Sep 2002
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1002/1521-3951(200209)233:1<70::AID-PSSB70>3.0.CO;2-J

Cite this

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abstract = "We describe in detail a theoretical scheme to combine a first-principles density functional Hamiltonian and non-perturbative scattering theory for transport calculations. The method is implemented using the local orbital basis. We derive the widely used expression for the transmission function T(E) = Tr [{\^Γ}rĜd{\^Γ}1+ Ĝd+] starting with the Lippmann-Schwinger equation. The block-recursion technique is used to calculate the Green Functions of the semi-infinite leads. We apply the developed formalism to study the electron transport through a single Al atom, and compare results of our approach to the literature. The localized states are investigated with the inverse participation ratio, and traced to the features in the transmission function.",

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AU - Zhang, X.

AU - Fonseca, L.

AU - Demkov, A. A.

PY - 2002/9

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N2 - We describe in detail a theoretical scheme to combine a first-principles density functional Hamiltonian and non-perturbative scattering theory for transport calculations. The method is implemented using the local orbital basis. We derive the widely used expression for the transmission function T(E) = Tr [Γ̂rĜdΓ̂1+ Ĝd+] starting with the Lippmann-Schwinger equation. The block-recursion technique is used to calculate the Green Functions of the semi-infinite leads. We apply the developed formalism to study the electron transport through a single Al atom, and compare results of our approach to the literature. The localized states are investigated with the inverse participation ratio, and traced to the features in the transmission function.

AB - We describe in detail a theoretical scheme to combine a first-principles density functional Hamiltonian and non-perturbative scattering theory for transport calculations. The method is implemented using the local orbital basis. We derive the widely used expression for the transmission function T(E) = Tr [Γ̂rĜdΓ̂1+ Ĝd+] starting with the Lippmann-Schwinger equation. The block-recursion technique is used to calculate the Green Functions of the semi-infinite leads. We apply the developed formalism to study the electron transport through a single Al atom, and compare results of our approach to the literature. The localized states are investigated with the inverse participation ratio, and traced to the features in the transmission function.

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The application of density functional, local orbitals, and scattering theory to quantum transport

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