First-Principles Calculations in Real-Space Formalism - Electronic Configurations and Transport Properties of Nanostructures

Hirose, Kikuji; Ono, Tomoya; Fujimoto, Yoshitaka; Tsukamoto, Shigeru

doi:10.1142/9781860946530

Cited by 74 publications

(124 citation statements)

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“…In this paper, the LS equation is solved within the RSFD scheme [10]. The RSFD approach enables us to treat arbitrary boundary conditions and to calculate the atomic and electronic structures with a high accuracy.…”

Section: Computational Formalismmentioning

confidence: 99%

“…where the N -dimensional columnar vector 0 R,j (ζ k ) ( 0 L,j (ζ k )) denotes the scattering wave functions at ζ k for the j th incident wave 0,in R,j ( 0,in L,j ) incoming from deep inside the right (left) electrode, where the incident wave is considered to include an evanescent wave as well as an ordinary propagating wave; more precisely, { 0,in R,j } ({ 0,in L,j }) is taken to be a set of the N generalized Bloch states consisting of leftward (rightward-) -propagating Bloch waves and decaying evanescent waves toward the left (right) side, which are the solutions of the 2N -dimensional generalized eigenvalue equation [9,10,18].…”

Section: Computational Formalismmentioning

confidence: 99%

“…(38) and (39) and computation of the self-energy terms, see Refs. [10] and [18]. For the sake of comparison, we note that U R(L) (ζ k ) defined by Eqs.…”

Section: B Crystalline Electrodesmentioning

confidence: 99%

“…So far, we have developed several simulators to elucidate the electronic properties of nanostructures based on the realspace finite-difference (RSFD) approach [8][9][10][11][12][13][14][15][16][17][18], in which the system is divided by equally spaced grid points, within the framework of the density functional theory [19,20]. For electron-transport simulations, the RSFD method has several advantages compared with the method of the Laue representation from fundamental and practical points of view.…”

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confidence: 99%

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First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation

et al. 2015

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We develop a first-principles electron-transport simulator based on the Lippmann-Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fully real-space-based LS (grid LS) method, the ratio expression technique for the scattering wave functions and the Green's function elements of the reference system is employed to avoid numerical collapse. Furthermore, we present analytical expressions and/or prominent calculation procedures for the retarded Green's function, which are utilized in the grid LS approach. In order to demonstrate the performance of the grid LS method, we simulate the electron-transport properties of the semiconductor-oxide interfaces sandwiched between semi-infinite jellium electrodes. The results confirm that the leakage current through the (001)Si-SiO 2 model becomes much larger when the dangling-bond state is induced by a defect in the oxygen layer, while that through the (001)Ge-GeO 2 model is insensitive to the dangling bond state.

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Section: Computational Formalismmentioning

confidence: 99%

Section: Computational Formalismmentioning

confidence: 99%

“…(38) and (39) and computation of the self-energy terms, see Refs. [10] and [18]. For the sake of comparison, we note that U R(L) (ζ k ) defined by Eqs.…”

Section: B Crystalline Electrodesmentioning

confidence: 99%

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confidence: 99%

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First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation

et al. 2015

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“…10,11 The norm-conserving pseudopotentials 12 of Troullier and Martins 13 are used to describe electron-ion interaction, and exchange-correlation effects are treated with the local-density approximation. 14 are stacked along a direction perpendicular to the layers in a rhombohedral symmetry.…”

Section: Introductionmentioning

confidence: 99%

First-principles study on atomic configuration of electron-beam irradiated C60film

Ono

Tsukamoto

2011

Phys. Rev. B

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Density functional calculations of the atomic configuration of electron-beam irradiated C 60 thin films were implemented. By examining the electronic structure and electron-transport properties of C 60 clusters, we found that a rhombohedral C 60 polymer with sp 3 -bonded dumbbell-shaped connections at the molecule junction is a semiconductor with a narrow band gap. In addition, the polymer changes to exhibit metallic behavior by forming sp 2 -bonded peanut-shaped connections. Conductance below the Fermi level increases and the peak of the conductance spectrum arising from the t u1 states of the C 60 molecule becomes obscure after the connections are rearranged. The present rhombohedral polymer, including the [2 + 2] four-membered rings and peanut-shaped connections, is a candidate for representing the structure of the metallic C 60 polymer at the initial stage of electron-beam irradiation.

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Real‐Space and Multigrid Methods in Computational Chemistry

Beck

2008

Reviews in Computational Chemistry

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First-Principles Calculations in Real-Space Formalism - Electronic Configurations and Transport Properties of Nanostructures

Cited by 74 publications

References 0 publications

First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation

First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation

First-principles study on atomic configuration of electron-beam irradiated C60film

Real‐Space and Multigrid Methods in Computational Chemistry

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