Density-functional tight-binding for beginners

Koskinen, Pekka; Mäkinen, Ville

doi:10.1016/j.commatsci.2009.07.013

Cited by 359 publications

(392 citation statements)

References 57 publications

(67 reference statements)

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“…The electronic structure, band energies, Hamiltonians, and derivative of Hamiltonians are calculated from density functional theory (DFT) within the local density approximation (LDA) for the exchange-correlation functional [28]. For the gold nanowires, we additionally compare properties obtained by density functional tight binding [29].…”

Section: Methods and Resultsmentioning

confidence: 99%

Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions

et al. 2017

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We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent transmission from which we evaluate the mobility. We validate our approach by comparing to mobilities and conductivies obtained by the Boltzmann transport equation (BTE) for different bulk and one-dimensional systems. For bulk silicon and gold we successfully compare against experimental values. We discuss limitations and advantages of each of the computational approaches.

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Section: Methods and Resultsmentioning

confidence: 99%

Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions

et al. 2017

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“…To capture the underlying physics, the electronic structure of the model island is analyzed with a DFTB approach. 20 This method is applicable here since it satisfactory describes the metallic bonding and charge distribution in gold. 21 The comparably weak influence of the MgO/Ag substrate is included via the transfer of 0.2 electrons into each interfacial Au atom, a number that has been derived from ab initio calculations before.…”

Section: Perimeter Atoms Of the Gold Islandsmentioning

confidence: 99%

Characterizing low-coordinated atoms at the periphery of MgO-supported Au islands using scanning tunneling microscopy and electronic structure calculations

et al. 2010

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The perimeter of oxide-supported metal particles is suggested to be of pivotal importance for various catalytic processes. To elucidate the underlying effects, the electronic properties of edge and corner atoms of planar Au clusters on MgO/Ag͑001͒ thin films have been analyzed with scanning tunneling microscopy and electronic structure calculations. The low-coordinated perimeter atoms are characterized by a high density of s-derived states at the Fermi level. Those states accommodate transfer electrons from the MgO/Ag substrate, which render the perimeter atoms negatively charged. In contrast, the inner atoms of the island are not affected by the charge transfer and remain neutral. This combination of charge accumulation and high state-density explains the specific relevance of the cluster perimeter in adsorption and reaction processes.

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“…23 This approach yields the hopping matrix elements as two-center integrals for pseudoatomic orbitals that result from a straightforward pathway of ab initio calculations, as described in Ref. 24. The density-functional parameterization yields a valid description of the covalent bonding in carbon nanomaterials.…”

Section: Details Of the Numerical Calculationsmentioning

confidence: 99%

Exploring the graphene edges with coherent electron focusing

et al. 2010

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We study theoretically the coherent electron focusing in graphene nanoribbons. Using semiclassical and numerical tight-binding calculations we show that armchair edges give rise to equidistant peaks in the focusing spectrum. In the case of zigzag edges at low magnetic fields one can also observe focusing peaks but with increasing magnetic field a more complex interference structure emerges in the spectrum. This difference in the spectra can be observed even if the zigzag edge undergoes structural reconstruction. Therefore transverse electron focusing can help in the identification and characterization of the edge structure of graphene samples.

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Density-functional tight-binding for beginners

Cited by 359 publications

References 57 publications

Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions

Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions

Characterizing low-coordinated atoms at the periphery of MgO-supported Au islands using scanning tunneling microscopy and electronic structure calculations

Exploring the graphene edges with coherent electron focusing

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